4-benzyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231600
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
• InChIKey: ZGCSGEGQJRCSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-(4-chloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 23282-92-0
• MDL Number: MFCD01164033
• PubChem SID: 164287510
• PubChem CID: 736584

CALCULATED PROPERTIES

• Acid pKa: 7.664927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2458344
• LogD (pH = 7.4): 4.0690374
• Log P: 4.2487454
• Molar Refractivity: 96.1278 cm^3
• Polarizability: 32.81908 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.325

Product Information

• Purity: 95%