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

• ChemBase ID: 77251
• Molecular Formular: C14H10ClN3S
• Molecular Mass: 287.7673
• Monoisotopic Mass: 287.02839602
• SMILES: n1(c2ccccc2)c(nnc1S)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H10ClN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h1-9H,(H,17,19)
• InChIKey: XEEMRZODAMAXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00298368
• PubChem SID: 162042124
• PubChem CID: 692215

CALCULATED PROPERTIES

• Acid pKa: 7.65871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6479475
• LogD (pH = 7.4): 3.4669075
• Log P: 3.6509
• Molar Refractivity: 101.6121 cm^3
• Polarizability: 31.7425 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.792

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%