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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:47:25 UTC

Update Date

2021-09-26 22:54:22 UTC

HMDB ID

HMDB0245735

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine

Description

7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(tert-butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1h-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 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


  Mrv1652309112100472D          

 29 32  0  0  0  0            999 V2000
    3.4990    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    3.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END

HMDB0245735
     RDKit          3D
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)meth...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3052    2.6759    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    2.0969    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    2.2082    2.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    1.5569    3.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.0287    3.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.3544    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    1.0259    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.2066    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.7264   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.0965   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.6131   -1.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.1491   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.0862   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.9614   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    3.1220    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    3.9787    1.2767 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    3.3621   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.4942   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.3766   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.4767   -2.1840 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.0520   -2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.0263   -2.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7915   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -2.4632   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8975   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -2.5688   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.8282   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.8525    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.6970   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    2.2304   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6135    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    3.7752    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    1.4411    4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.8443    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.9594    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.7747    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    4.2580    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    2.6746   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.3842   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -4.5254   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -3.6261   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.3485   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -2.0441    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1235    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.7665    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -2.3729   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.2125   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -1.0037   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  6  2  1  0
 25  9  1  0
 23 11  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END


  Mrv1652309112100472D          

 29 32  0  0  0  0            999 V2000
    3.4990    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    3.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.5334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245735

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3

> <INCHI_KEY>
BQDUNOMMYOKHEP-UHFFFAOYSA-N

> <FORMULA>
C19H19F2N7O

> <MOLECULAR_WEIGHT>
399.406

> <EXACT_MASS>
399.161914586

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30436757213594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.523517603

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5037954676133902

> <JCHEM_POLAR_SURFACE_AREA>
83.02000000000001

> <JCHEM_REFRACTIVITY>
136.98389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245735
     RDKit          3D
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)meth...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3052    2.6759    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    2.0969    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    2.2082    2.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    1.5569    3.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.0287    3.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.3544    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    1.0259    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.2066    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.7264   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.0965   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.6131   -1.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.1491   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.0862   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.9614   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    3.1220    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    3.9787    1.2767 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    3.3621   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.4942   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.3766   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.4767   -2.1840 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.0520   -2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.0263   -2.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7915   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -2.4632   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8975   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -2.5688   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.8282   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.8525    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.6970   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    2.2304   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6135    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    3.7752    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    1.4411    4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.8443    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.9594    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.7747    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    4.2580    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    2.6746   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.3842   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -4.5254   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -3.6261   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.3485   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -2.0441    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1235    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.7665    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -2.3729   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.2125   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -1.0037   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  6  2  1  0
 25  9  1  0
 23 11  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.531   0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.968   2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.428  -0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.197   3.613   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.026   5.914   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.532   6.235   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.302   4.901   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       9.272   3.756   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.592   2.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       0.841   9.307   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -3.281   4.729   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   23                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0245735
HETATM    1  C1  UNL     1      -3.305   2.676   0.404  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.184   2.097   1.719  1.00  0.00           N  
HETATM    3  N2  UNL     1      -4.085   2.208   2.668  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.674   1.557   3.772  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.462   1.029   3.464  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.145   1.354   2.197  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.950   1.026   1.401  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.170  -0.207   0.707  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.161  -0.726  -0.122  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.010  -0.096  -0.283  1.00  0.00           N  
HETATM   11  N5  UNL     1       1.941  -0.613  -1.072  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.166  -0.149  -1.366  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.826   1.086  -0.884  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.219   1.961  -0.019  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.860   3.122   0.424  1.00  0.00           C  
HETATM   16  F1  UNL     1       3.253   3.979   1.277  1.00  0.00           F  
HETATM   17  C10 UNL     1       5.133   3.362  -0.040  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.754   2.494  -0.907  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.102   1.377  -1.316  1.00  0.00           C  
HETATM   20  F2  UNL     1       5.681   0.477  -2.184  1.00  0.00           F  
HETATM   21  N6  UNL     1       3.695  -1.052  -2.211  1.00  0.00           N  
HETATM   22  N7  UNL     1       2.836  -2.026  -2.427  1.00  0.00           N  
HETATM   23  C13 UNL     1       1.705  -1.792  -1.724  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.509  -2.463  -1.579  1.00  0.00           C  
HETATM   25  C15 UNL     1      -0.431  -1.897  -0.753  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.735  -2.569  -0.555  1.00  0.00           C  
HETATM   27  C17 UNL     1      -1.775  -3.828  -1.355  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.885  -2.853   0.925  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.890  -1.697  -0.966  1.00  0.00           C  
HETATM   30  H1  UNL     1      -2.635   2.230  -0.344  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.363   2.613   0.025  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.087   3.775   0.433  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.149   1.441   4.717  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.703   1.844   0.675  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.079   0.959   2.082  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.214   1.775   0.349  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.692   4.258   0.271  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.766   2.675  -1.282  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.375  -3.384  -2.112  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.983  -4.525  -0.964  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.625  -3.626  -2.435  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.753  -4.348  -1.252  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.427  -2.044   1.432  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.930  -3.124   1.408  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.540  -3.767   1.031  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.756  -2.373  -1.155  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.648  -1.212  -1.911  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.209  -1.004  -0.164  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    6
CONECT    3    4    4
CONECT    4    5   33
CONECT    5    6    6
CONECT    6    7
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   23
CONECT   12   13   21   21
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   17   17
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   20
CONECT   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   25   39
CONECT   25   26
CONECT   26   27   28   29
CONECT   27   40   41   42
CONECT   28   43   44   45
CONECT   29   46   47   48
END

HMDB0245735
     RDKit          3D
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)meth...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.3052    2.6759    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    2.0969    1.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    2.2082    2.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743    1.5569    3.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.0287    3.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.3544    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    1.0259    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.2066    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.7264   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.0965   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.6131   -1.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.1491   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.0862   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.9614   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    3.1220    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    3.9787    1.2767 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    3.3621   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.4942   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    1.3766   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.4767   -2.1840 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.0520   -2.2113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -2.0263   -2.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.7915   -1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095   -2.4632   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -1.8975   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -2.5688   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -3.8282   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.8525    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.6970   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    2.2304   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.6135    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    3.7752    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    1.4411    4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    1.8443    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.9594    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.7747    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    4.2580    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    2.6746   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -3.3842   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -4.5254   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -3.6261   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -4.3485   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -2.0441    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -3.1235    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -3.7665    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -2.3729   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.2125   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -1.0037   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
  6  2  1  0
 25  9  1  0
 23 11  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₉F₂N₇O

Average Molecular Weight

399.406

Monoisotopic Molecular Weight

399.161914586

IUPAC Name

5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole

Traditional Name

5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole

CAS Registry Number

Not Available

SMILES

CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1

InChI Identifier

InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3

InChI Key

BQDUNOMMYOKHEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Triazolopyridazine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridazine
Heteroaromatic compound
Azacycle
Ether
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.08	ALOGPS
logP	3.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.98 m³·mol⁻¹	ChemAxon
Polarizability	39.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	198.208	30932474
DeepCCS	[M-H]-	195.85	30932474
DeepCCS	[M-2H]-	229.814	30932474
DeepCCS	[M+Na]+	205.082	30932474
AllCCS	[M+H]+	191.9	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	194.3	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine	CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1	3341.3	Standard polar	33892256
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine	CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1	3094.7	Standard non polar	33892256
7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine	CN1N=CN=C1COC1=NN2C(C=C1C(C)(C)C)=NN=C2C1=C(F)C=CC(F)=C1	3058.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0017-7945000000-03d34e777b8312babd03	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 10V, Positive-QTOF	splash10-0udi-0000900000-49c8ce7448e73d4d9bf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 20V, Positive-QTOF	splash10-0udi-1010900000-9a82745eba712575f6b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 40V, Positive-QTOF	splash10-0bt9-1079000000-ced6aebcb2dcfc25b3f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 10V, Negative-QTOF	splash10-0002-0009000000-d79ed8a4c80a248bea07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 20V, Negative-QTOF	splash10-0005-0029000000-a3724e718b7543d8fab8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine 40V, Negative-QTOF	splash10-0udi-1019000000-c1ea1c828d7bf9c51c21	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

8084532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9908880

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 7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine (HMDB0245735)

MOL for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

3D MOL for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

3D SDF for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

3D-SDF for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

PDB for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

3D PDB for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

SMILES for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

INCHI for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

Structure for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

3D Structure for HMDB0245735 (7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra