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

• ChemBase ID: 27808
• Molecular Formular: C9H8ClN3S
• Molecular Mass: 225.69792
• Monoisotopic Mass: 225.01274595
• SMILES: c1(n(c(nn1)S)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nnc(n1C)S
• InChI: InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
• InChIKey: DNWADAKXAKNOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80590-50-7
• MDL Number: MFCD01940417
• PubChem SID: 160991115
• PubChem CID: 779629

CALCULATED PROPERTIES

• Acid pKa: 7.458928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5196598
• LogD (pH = 7.4): 2.2656908
• Log P: 2.5242722
• Molar Refractivity: 71.5152 cm^3
• Polarizability: 23.243227 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%