1-(4-Chlorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

ID: ALA4441271

Chembl Id: CHEMBL4441271

Cas Number: 1267314-48-6

PubChem CID: 56828716

Max Phase: Preclinical

Molecular Formula: C10H8ClN3O2

Molecular Weight: 237.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(Cc2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C10H8ClN3O2/c11-8-3-1-7(2-4-8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)

Standard InChI Key:  FSQWJZLVTKZYHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441271

   1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 237.65

Molecular Weight (Monoisotopic): 237.0305

AlogP: 1.68

#Rotatable Bonds: 3

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.02

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: -1.08

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -2.06

References

1. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP..  (2019)  Synthesis and evaluation of novel purple acid phosphatase inhibitors.,  10  (1): [PMID:30774855] [10.1039/C8MD00491A]

Source

Source(1):

• Scientific Literature