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

• ChemBase ID: 27815
• Molecular Formular: C10H10ClN3S
• Molecular Mass: 239.7245
• Monoisotopic Mass: 239.02839602
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3,(H,13,15)
• InChIKey: CPAZNRFBIAFEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26131-64-6
• MDL Number: MFCD01164030
• PubChem SID: 160991122
• PubChem CID: 726835

CALCULATED PROPERTIES

• Acid pKa: 7.521112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8770518
• LogD (pH = 7.4): 2.6485415
• Log P: 2.8810802
• Molar Refractivity: 76.2638 cm^3
• Polarizability: 25.06648 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%