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

• ChemBase ID: 37115
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: n1c(n(c(n1)c1ccccc1Cl)c1ccccc1)S
• Canonical SMILES: Clc1ccccc1c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H10ClN3S/c15-12-9-5-4-8-11(12)13-16-17-14(19)18(13)10-6-2-1-3-7-10/h1-9H,(H,17,19)
• InChIKey: DXGQKQYLXHGLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01204096
• PubChem SID: 161000422
• PubChem CID: 726096

CALCULATED PROPERTIES

• Acid pKa: 7.6717043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.648044
• LogD (pH = 7.4): 3.4712853
• Log P: 3.6509
• Molar Refractivity: 101.6121 cm^3
• Polarizability: 31.759258 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false