SID24795284

ID: ALA1530086

Chembl Id: CHEMBL1530086

Cas Number: 632292-08-1

PubChem CID: 713089

Max Phase: Preclinical

Molecular Formula: C10H10ClN3S

Molecular Weight: 239.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(S)n2C)cc1Cl

Standard InChI:  InChI=1S/C10H10ClN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)

Standard InChI Key:  SSFULKQKWCUWBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1530086

   5-(3-chloro-4-methylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

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: 239.73

Molecular Weight (Monoisotopic): 239.0284

AlogP: 2.73

#Rotatable Bonds: 1

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.52

CX Basic pKa: 1.52

CX LogP: 3.04

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.78

Np Likeness Score: -2.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays