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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:37:43 UTC

Update Date

2021-09-26 23:16:32 UTC

HMDB ID

HMDB0259156

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triazolo-benzophenone

Description

2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)ethanimidic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triazolo-benzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triazolo-benzophenone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004251517222D          

 28 30  0  0  0  0            999 V2000
   -3.4377   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -3.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -6.3310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -2.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.5089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -5.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0259156
     RDKit          3D
Triazolo-benzophenone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.2770    3.3925   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.3413    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.4796    1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    1.3210    1.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.4430    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.9953    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -1.0169    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.1925   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.5305   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.1628   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -1.0700    1.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0615   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5061   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.3676   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.1619   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -0.5598   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2279   -4.3247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.4261   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.1121   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2323    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.8187    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.3621    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.4509    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -0.0823    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -1.4379    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.2254    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.7138    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.8211    0.2487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    3.4111    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    3.0976   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    4.3701   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.6672    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.2888   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.6096    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -0.4907   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.8724    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -0.8913    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -2.0326    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.6776   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.2539   -4.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.7355   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    1.5228    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    0.5426    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.8418    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -3.2840    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12  2  1  0
 19 13  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END


  Mrv1533004251517222D          

 28 30  0  0  0  0            999 V2000
   -3.4377   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.9471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -3.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -6.3310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -2.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -3.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -4.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   -4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -2.5089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -4.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -4.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -5.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319   -3.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259156

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C(CNC(=O)CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N5O2/c1-11-24-25-17(10-23-18(27)9-22)26(11)16-7-6-12(20)8-14(16)19(28)13-4-2-3-5-15(13)21/h2-8H,9-10,22H2,1H3,(H,23,27)

> <INCHI_KEY>
WUMXPIHYXXKRBU-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl2N5O2

> <MOLECULAR_WEIGHT>
418.28

> <EXACT_MASS>
417.0759302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.274054057398814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)acetamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.6601174160000005

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01913038957281

> <JCHEM_PKA_STRONGEST_BASIC>
7.938741614262954

> <JCHEM_POLAR_SURFACE_AREA>
102.89999999999999

> <JCHEM_REFRACTIVITY>
119.45229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl}methyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259156
     RDKit          3D
Triazolo-benzophenone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.2770    3.3925   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.3413    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.4796    1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    1.3210    1.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.4430    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.9953    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -1.0169    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.1925   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.5305   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.1628   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -1.0700    1.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0615   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5061   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.3676   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.1619   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -0.5598   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2279   -4.3247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.4261   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.1121   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2323    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.8187    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.3621    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.4509    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -0.0823    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -1.4379    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.2254    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.7138    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.8211    0.2487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    3.4111    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    3.0976   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    4.3701   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.6672    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.2888   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.6096    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -0.4907   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.8724    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -0.8913    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -2.0326    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.6776   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.2539   -4.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.7355   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    1.5228    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    0.5426    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.8418    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -3.2840    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12  2  1  0
 19 13  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.417  -4.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.885  -4.648   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.115  -3.314   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -2.609  -3.635   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.448  -5.166   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.855  -5.793   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.175  -7.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.640  -7.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.960  -9.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.816 -10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.351  -9.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.031  -8.329   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -5.136 -11.818   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -6.784  -6.744   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.945  -5.213   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.249  -7.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.569  -8.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.034  -9.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.178  -8.172   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.858  -6.666   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.393  -6.190   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -9.073  -4.683   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -1.114  -5.936   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.114  -7.476   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.219  -8.246   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.219  -9.786   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.553  -7.476   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.553  -5.936   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0259156
HETATM    1  C1  UNL     1      -0.277   3.393  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.706   2.341   0.333  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.686   2.480   1.233  1.00  0.00           N  
HETATM    4  N2  UNL     1       2.299   1.321   1.317  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.733   0.443   0.489  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.136  -0.995   0.262  1.00  0.00           C  
HETATM    7  N3  UNL     1       3.577  -1.017   0.521  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.433  -0.192  -0.264  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.906   0.530  -1.161  1.00  0.00           O  
HETATM   10  C6  UNL     1       5.902  -0.163  -0.059  1.00  0.00           C  
HETATM   11  N4  UNL     1       6.258  -1.070   1.026  1.00  0.00           N  
HETATM   12  N5  UNL     1       0.723   1.061  -0.144  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.140   0.506  -1.117  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.279   0.368  -2.403  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.535  -0.162  -3.409  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.823  -0.560  -3.072  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -2.858  -1.228  -4.325  1.00  0.00          CL  
HETATM   18  C11 UNL     1      -2.261  -0.426  -1.778  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.407   0.112  -0.796  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.918   0.232   0.560  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.328   0.819   1.497  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.221  -0.362   0.900  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.259   0.451   1.327  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.518  -0.082   1.628  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.723  -1.438   1.497  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.676  -2.225   1.071  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.416  -1.714   0.766  1.00  0.00           C  
HETATM   28 CL2  UNL     1      -2.159  -2.821   0.249  1.00  0.00          CL  
HETATM   29  H1  UNL     1      -1.168   3.411   0.542  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.667   3.098  -1.139  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.216   4.370  -0.238  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.633  -1.667   0.971  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.021  -1.289  -0.803  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.998  -1.610   1.253  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.454  -0.491  -0.962  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.221   0.872   0.142  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.221  -0.891   1.360  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.131  -2.033   0.656  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.274   0.678  -2.665  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.163  -0.254  -4.415  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.258  -0.735  -1.543  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.157   1.523   1.452  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.342   0.543   1.964  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.703  -1.842   1.732  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.832  -3.284   0.965  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   12
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   12
CONECT    6    7   32   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11   35   36
CONECT   11   37   38
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   18
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   27
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
END

HMDB0259156
     RDKit          3D
Triazolo-benzophenone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.2770    3.3925   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.3413    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.4796    1.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    1.3210    1.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    0.4430    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.9953    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -1.0169    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.1925   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.5305   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.1628   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582   -1.0700    1.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0615   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5061   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.3676   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.1619   -3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -0.5598   -3.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2279   -4.3247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.4261   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.1121   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    0.2323    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    0.8187    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.3621    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2587    0.4509    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -0.0823    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -1.4379    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764   -2.2254    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4156   -1.7138    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.8211    0.2487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    3.4111    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    3.0976   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    4.3701   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.6672    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.2888   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.6096    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -0.4907   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.8724    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -0.8913    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315   -2.0326    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    0.6776   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.2539   -4.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.7355   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    1.5228    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421    0.5426    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.8418    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -3.2840    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 12  2  1  0
 19 13  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)ethanimidate	Generator
2',5-Dichloro-2-(3-glycylaminomethyl-5-methyl-4H-1,2,4-triazol-4-yl) benzophenone	MeSH

Chemical Formula

C₁₉H₁₇Cl₂N₅O₂

Average Molecular Weight

418.28

Monoisotopic Molecular Weight

417.0759302

IUPAC Name

2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)acetamide

Traditional Name

2-amino-N-({4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl}methyl)acetamide

CAS Registry Number

Not Available

SMILES

CC1=NN=C(CNC(=O)CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C19H17Cl2N5O2/c1-11-24-25-17(10-23-18(27)9-22)26(11)16-7-6-12(20)8-14(16)19(28)13-4-2-3-5-15(13)21/h2-8H,9-10,22H2,1H3,(H,23,27)

InChI Key

WUMXPIHYXXKRBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Alpha-amino acid amide
Phenyltriazole
Phenyl-1,2,4-triazole
Alpha-amino acid or derivatives
Benzoyl
Aryl ketone
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous amide
Vinylogous halide
Azole
Triazole
1,2,4-triazole
Heteroaromatic compound
Amino acid or derivatives
Ketone
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	1.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.45 m³·mol⁻¹	ChemAxon
Polarizability	40.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.436	30932474
DeepCCS	[M-H]-	186.078	30932474
DeepCCS	[M-2H]-	220.21	30932474
DeepCCS	[M+Na]+	195.547	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	193.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triazolo-benzophenone	CC1=NN=C(CNC(=O)CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	4602.6	Standard polar	33892256
Triazolo-benzophenone	CC1=NN=C(CNC(=O)CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	3343.9	Standard non polar	33892256
Triazolo-benzophenone	CC1=NN=C(CNC(=O)CN)N1C1=C(C=C(Cl)C=C1)C(=O)C1=CC=CC=C1Cl	3595.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triazolo-benzophenone,1TMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3513.9	Semi standard non polar	33892256
Triazolo-benzophenone,1TMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	2940.5	Standard non polar	33892256
Triazolo-benzophenone,1TMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	5169.1	Standard polar	33892256
Triazolo-benzophenone,1TMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3444.4	Semi standard non polar	33892256
Triazolo-benzophenone,1TMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	2982.8	Standard non polar	33892256
Triazolo-benzophenone,1TMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	5323.8	Standard polar	33892256
Triazolo-benzophenone,2TMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3460.7	Semi standard non polar	33892256
Triazolo-benzophenone,2TMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3063.2	Standard non polar	33892256
Triazolo-benzophenone,2TMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4579.1	Standard polar	33892256
Triazolo-benzophenone,2TMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3574.6	Semi standard non polar	33892256
Triazolo-benzophenone,2TMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3130.9	Standard non polar	33892256
Triazolo-benzophenone,2TMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4792.9	Standard polar	33892256
Triazolo-benzophenone,3TMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3569.0	Semi standard non polar	33892256
Triazolo-benzophenone,3TMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3234.4	Standard non polar	33892256
Triazolo-benzophenone,3TMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4312.5	Standard polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3679.6	Semi standard non polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3162.3	Standard non polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #1	CC1=NN=C(CNC(=O)CN[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	5089.9	Standard polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3655.8	Semi standard non polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3159.7	Standard non polar	33892256
Triazolo-benzophenone,1TBDMS,isomer #2	CC1=NN=C(CN(C(=O)CN)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	5219.0	Standard polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3829.7	Semi standard non polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3459.4	Standard non polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4570.6	Standard polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3975.0	Semi standard non polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3518.4	Standard non polar	33892256
Triazolo-benzophenone,2TBDMS,isomer #2	CC1=NN=C(CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4703.0	Standard polar	33892256
Triazolo-benzophenone,3TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4148.8	Semi standard non polar	33892256
Triazolo-benzophenone,3TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	3729.7	Standard non polar	33892256
Triazolo-benzophenone,3TBDMS,isomer #1	CC1=NN=C(CN(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1C1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1Cl	4374.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triazolo-benzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9205000000-3f3afe6dbf8bcc2e8899	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triazolo-benzophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Triazolo-benzophenone (HMDB0259156)

MOL for HMDB0259156 (Triazolo-benzophenone)

3D MOL for HMDB0259156 (Triazolo-benzophenone)

3D SDF for HMDB0259156 (Triazolo-benzophenone)

3D-SDF for HMDB0259156 (Triazolo-benzophenone)

PDB for HMDB0259156 (Triazolo-benzophenone)

3D PDB for HMDB0259156 (Triazolo-benzophenone)

SMILES for HMDB0259156 (Triazolo-benzophenone)

INCHI for HMDB0259156 (Triazolo-benzophenone)

Structure for HMDB0259156 (Triazolo-benzophenone)

3D Structure for HMDB0259156 (Triazolo-benzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra