2-((5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid

ID: ALA5273439

Chembl Id: CHEMBL5273439

Max Phase: Preclinical

Molecular Formula: C10H8ClN3O2S

Molecular Weight: 269.71

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1nnc(-c2cccc(Cl)c2)[nH]1

Standard InChI:  InChI=1S/C10H8ClN3O2S/c11-7-3-1-2-6(4-7)9-12-10(14-13-9)17-5-8(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)

Standard InChI Key:  JDAUXPNJBFIEPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273439

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.71

Molecular Weight (Monoisotopic): 269.0026

AlogP: 2.30

#Rotatable Bonds: 4

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.58

CX Basic pKa: 1.63

CX LogP: 2.00

CX LogD: -1.39

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.88

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature