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

• ChemBase ID: 232700
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: n1(c(nnc1S)c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C14H10ClN3S/c15-11-6-8-12(9-7-11)18-13(16-17-14(18)19)10-4-2-1-3-5-10/h1-9H,(H,17,19)
• InChIKey: BEDFJTQEZDYYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01463223
• PubChem SID: 164288610
• PubChem CID: 853306

CALCULATED PROPERTIES

• Acid pKa: 7.6559496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6479266
• LogD (pH = 7.4): 3.4659667
• Log P: 3.6509
• Molar Refractivity: 101.6121 cm^3
• Polarizability: 31.72991 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%