3-((1H-benzo[d]imidazol-2-yl)methylthio)-5-(4-chlorophenyl)-4H-1,2,4-triazol-4-amine

ID: ALA2273060

Chembl Id: CHEMBL2273060

Cas Number: 116859-52-0

PubChem CID: 10247716

Max Phase: Preclinical

Molecular Formula: C16H13ClN6S

Molecular Weight: 356.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H13ClN6S/c17-11-7-5-10(6-8-11)15-21-22-16(23(15)18)24-9-14-19-12-3-1-2-4-13(12)20-14/h1-8H,9,18H2,(H,19,20)

Standard InChI Key:  XEAGFAQGIYVRNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2273060

   4H-1,2,4-Triazol-4-amine, 3-[(1H-benzimidazol-2-ylmethyl)thio]-5-(4-chlorophenyl)-

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: 356.84

Molecular Weight (Monoisotopic): 356.0611

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 85.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.15

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -2.59

References

1. Mishra L, Singh VK, Dubey NK, Mishra AK..  (1993)  Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles.,  57  (6): [PMID:7763889] [10.1271/bbb.57.989]

Source

Source(1):

• Scientific Literature