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

• ChemBase ID: 57728
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: [nH]1c(nnc1S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26028-65-9
• MDL Number: MFCD00174362
• PubChem SID: 162062491
• PubChem CID: 689099

CALCULATED PROPERTIES

• Acid pKa: 7.318086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.294209
• LogD (pH = 7.4): 1.9287226
• Log P: 2.3005962
• Molar Refractivity: 66.6185 cm^3
• Polarizability: 21.468466 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false