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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:26:47 UTC

Update Date

2021-09-26 23:01:54 UTC

HMDB ID

HMDB0250440

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Contragestazol

Description

3-(2-ethylphenyl)-5-(3-methoxyphenyl)-1H-1,2,4-triazole 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 3-(2-ethylphenyl)-5-(3-methoxyphenyl)-1H-1,2,4-triazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Contragestazol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Contragestazol 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

HMDB0250440
     RDKit          3D
Contragestazol
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.1492    1.8049   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.6927   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.6381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.4963   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -2.7376   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -3.1185    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.2947    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -1.0077   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.2109   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.7117    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.1570   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.0321    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.1202    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.2648    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.2544    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.9091    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.9246    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    1.7774    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.0337    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    1.2455   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.9933   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    2.7723   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    2.0740   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.5392    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    0.6343   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.9154   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.1661   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -3.4153    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -4.0896    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.6297    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -1.9332    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -2.1924    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.3649    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.5709    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    2.6826    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    0.9122   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.9506   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.7316   -1.1553 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  2  0
 20 21  1  0
  8  3  1  0
 21  9  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
M  END


  Mrv1652309112109272D          

 21 23  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.9158    0.0000 C   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
  3  4  2  0  0  0  0
  4  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
  3  8  1  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  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
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250440

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=C1C1=NC(=NN1)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-3-12-7-4-5-10-15(12)17-18-16(19-20-17)13-8-6-9-14(11-13)21-2/h4-11H,3H2,1-2H3,(H,18,19,20)

> <INCHI_KEY>
GXCZZAKPGMYPDJ-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38748137518224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethylphenyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.768213610666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.190377052876661

> <JCHEM_PKA_STRONGEST_BASIC>
1.1403654043432487

> <JCHEM_POLAR_SURFACE_AREA>
50.8

> <JCHEM_REFRACTIVITY>
105.5376

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-ethylphenyl)-5-(3-methoxyphenyl)-2H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250440
     RDKit          3D
Contragestazol
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.1492    1.8049   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.6927   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.6381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.4963   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -2.7376   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -3.1185    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.2947    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -1.0077   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.2109   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.7117    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.1570   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.0321    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.1202    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.2648    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.2544    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.9091    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.9246    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    1.7774    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.0337    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    1.2455   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.9933   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    2.7723   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    2.0740   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.5392    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    0.6343   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.9154   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.1661   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -3.4153    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -4.0896    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.6297    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -1.9332    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -2.1924    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.3649    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.5709    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    2.6826    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    0.9122   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.9506   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.7316   -1.1553 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  2  0
 20 21  1  0
  8  3  1  0
 21  9  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  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      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.977  -6.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.604  -5.443   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   16   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0250440
HETATM    1  C1  UNL     1      -4.149   1.805  -0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.032   0.693  -1.326  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.781  -0.638  -0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.888  -1.496  -0.594  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.780  -2.738  -0.037  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.541  -3.118   0.413  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.464  -2.295   0.308  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.552  -1.008  -0.264  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.341  -0.211  -0.330  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.142  -0.712   0.104  1.00  0.00           N  
HETATM   11  C10 UNL     1       0.849   0.157  -0.049  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.258   0.032   0.273  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.739  -1.120   0.843  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.079  -1.265   1.151  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.974  -0.254   0.893  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.502   0.909   0.320  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.406   1.925   0.061  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.767   1.777   0.372  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.154   1.034   0.020  1.00  0.00           C  
HETATM   20  N2  UNL     1       0.292   1.245  -0.593  1.00  0.00           N  
HETATM   21  N3  UNL     1      -1.028   0.993  -0.750  1.00  0.00           N  
HETATM   22  H1  UNL     1      -3.719   2.772  -0.701  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.223   2.074  -0.092  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.677   1.539   0.668  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.067   0.634  -1.780  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.304   0.915  -2.092  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.873  -1.166  -0.962  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.645  -3.415   0.054  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.392  -4.090   0.863  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.478  -2.630   0.680  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.028  -1.933   1.053  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.422  -2.192   1.602  1.00  0.00           H  
HETATM   33  H12 UNL     1       6.036  -0.365   1.134  1.00  0.00           H  
HETATM   34  H13 UNL     1       6.844   1.571   1.458  1.00  0.00           H  
HETATM   35  H14 UNL     1       7.347   2.683   0.133  1.00  0.00           H  
HETATM   36  H15 UNL     1       7.170   0.912  -0.229  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.818   1.951  -0.426  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.609   1.732  -1.155  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13   13   19
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   37
CONECT   20   21
CONECT   21   38
END

HMDB0250440
     RDKit          3D
Contragestazol
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.1492    1.8049   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    0.6927   -1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -0.6381   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.4963   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -2.7376   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -3.1185    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -2.2947    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -1.0077   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3410   -0.2109   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -0.7117    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.1570   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.0321    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.1202    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.2648    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -0.2544    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.9091    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.9246    0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    1.7774    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.0337    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    1.2455   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.9933   -0.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    2.7723   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    2.0740   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771    1.5392    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    0.6343   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.9154   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8729   -1.1661   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -3.4153    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -4.0896    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -2.6297    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -1.9332    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -2.1924    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.3649    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.5709    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    2.6826    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1702    0.9122   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.9506   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.7316   -1.1553 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 11 20  2  0
 20 21  1  0
  8  3  1  0
 21  9  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Ethylphenyl)-5-(3-methoxyphenyl)-1H-1,2,4-triazole	MeSH
DL 111-IT	MeSH
DL111-IT	MeSH

Chemical Formula

C₁₇H₁₇N₃O

Average Molecular Weight

279.343

Monoisotopic Molecular Weight

279.137162179

IUPAC Name

5-(2-ethylphenyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole

Traditional Name

3-(2-ethylphenyl)-5-(3-methoxyphenyl)-2H-1,2,4-triazole

CAS Registry Number

Not Available

SMILES

CCC1=CC=CC=C1C1=NC(=NN1)C1=CC(OC)=CC=C1

InChI Identifier

InChI=1S/C17H17N3O/c1-3-12-7-4-5-10-15(12)17-18-16(19-20-17)13-8-6-9-14(11-13)21-2/h4-11H,3H2,1-2H3,(H,18,19,20)

InChI Key

GXCZZAKPGMYPDJ-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
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	4.38	ALOGPS
logP	4.77	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.54 m³·mol⁻¹	ChemAxon
Polarizability	31.39 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]+	166.868	30932474
DeepCCS	[M-H]-	164.51	30932474
DeepCCS	[M-2H]-	197.396	30932474
DeepCCS	[M+Na]+	172.961	30932474
AllCCS	[M+H]+	167.2	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.5	32859911
AllCCS	[M-H]-	171.8	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Contragestazol	CCC1=CC=CC=C1C1=NC(=NN1)C1=CC(OC)=CC=C1	3493.0	Standard polar	33892256
Contragestazol	CCC1=CC=CC=C1C1=NC(=NN1)C1=CC(OC)=CC=C1	2550.9	Standard non polar	33892256
Contragestazol	CCC1=CC=CC=C1C1=NC(=NN1)C1=CC(OC)=CC=C1	2811.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Contragestazol,1TMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C	2711.9	Semi standard non polar	33892256
Contragestazol,1TMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C	2506.6	Standard non polar	33892256
Contragestazol,1TMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C	3246.4	Standard polar	33892256
Contragestazol,1TBDMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C(C)(C)C	2863.5	Semi standard non polar	33892256
Contragestazol,1TBDMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C(C)(C)C	2747.6	Standard non polar	33892256
Contragestazol,1TBDMS,isomer #1	CCC1=CC=CC=C1C1=NC(C2=CC=CC(OC)=C2)=NN1[Si](C)(C)C(C)(C)C	3275.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Contragestazol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gx0-0790000000-8c14a6a75da635dd2847	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Contragestazol 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 - Contragestazol 10V, Positive-QTOF	splash10-001i-0090000000-8b451fb293d397b9a8ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Contragestazol 20V, Positive-QTOF	splash10-001i-0090000000-abd7c228a36a822553d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Contragestazol 40V, Positive-QTOF	splash10-057l-6920000000-b1bb56f3ed501cdcb500	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Contragestazol 10V, Negative-QTOF	splash10-004i-0090000000-ebb8a67b3473dd1c6058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Contragestazol 20V, Negative-QTOF	splash10-004i-0290000000-d198149b928197edd31d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Contragestazol 40V, Negative-QTOF	splash10-00o0-2920000000-b0cbaa4ecd38c0b4fa55	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

108827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122000

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 Contragestazol (HMDB0250440)

MOL for HMDB0250440 (Contragestazol)

3D MOL for HMDB0250440 (Contragestazol)

3D SDF for HMDB0250440 (Contragestazol)

3D-SDF for HMDB0250440 (Contragestazol)

PDB for HMDB0250440 (Contragestazol)

3D PDB for HMDB0250440 (Contragestazol)

SMILES for HMDB0250440 (Contragestazol)

INCHI for HMDB0250440 (Contragestazol)

Structure for HMDB0250440 (Contragestazol)

3D Structure for HMDB0250440 (Contragestazol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra