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

• ChemBase ID: 230420
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H12ClN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
• InChIKey: KDDNIZALMTWHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23282-94-2
• MDL Number: MFCD02373396
• PubChem SID: 164286330
• PubChem CID: 969842

CALCULATED PROPERTIES

• Acid pKa: 7.681592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.245964
• LogD (pH = 7.4): 4.074506
• Log P: 4.2487454
• Molar Refractivity: 96.1278 cm^3
• Polarizability: 32.835052 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.075

Product Information

• Purity: 95%