Methylbiphenyl-1,2,4-triazole

ID: ALA1908066

PubChem CID: 57398051

Max Phase: Preclinical

Molecular Formula: C15H13N3

Molecular Weight: 235.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methylbiphenyl-1,2,4-Triazole | Methylbiphenyl-1,2,4-Triazole|CHEMBL1908066

Canonical SMILES:  Cc1ccc(-c2ccccc2C2=NCN=N2)cc1

Standard InChI:  InChI=1S/C15H13N3/c1-11-6-8-12(9-7-11)13-4-2-3-5-14(13)15-16-10-17-18-15/h2-9H,10H2,1H3

Standard InChI Key:  OKOIZTLRSHMQRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.7696   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475   -0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -0.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
  6 14  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908066

   Methylbiphenyl-1,2,4-Triazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 235.29

Molecular Weight (Monoisotopic): 235.1109

AlogP: 3.83

#Rotatable Bonds: 2

Polar Surface Area: 37.08

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.41

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature