Methylbiphenyl Tetrazole

ID: ALA1908064

Cas Number: 120568-11-8

PubChem CID: 9794697

Product Number: T710311, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H12N4

Molecular Weight: 236.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methylbiphenyl Tetrazole | 120568-11-8|5-(4'-methylbiphenyl-2-yl)-1H-tetrazole|5-[2-(4'-Methylbiphenyl)]tetrazole|Losartan potassium impurity E|5-(4'-Methyl-2-biphenyl)tetrazole|L-158507|5-(4'-Methyl-1,1'-biphen-2-yl)-1H-tetrazole|5-[2-(4-methylphenyl)phenyl]-2H-tetrazole|5-(4'-Methyl-[1,1'-biphenyl]-2-yl)-1h-tetrazole|5-(4'-Methylbiphenyl-2-yl)-2H-tetrazole|5-[2-(4-Methylbiphenyl)]tetrazole|ECZ29UKI0W|5-(2-(4'-Methylbiphenyl))tetrazole|5-(4'-Methyl-1,1'-biphenyl-2-yl)-1H-tetrazole|2H-Tetrazole,Show More⌵

Canonical SMILES:  Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)

Standard InChI Key:  VWOJMXKARYCRCC-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 N   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  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908064

   5-[2-(4-Methylbiphenyl)]Tetrazole

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: 236.28

Molecular Weight (Monoisotopic): 236.1062

AlogP: 2.84

#Rotatable Bonds: 2

Polar Surface Area: 54.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.23

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.32

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