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

• ChemBase ID: 122818
• Molecular Formular: C8H6ClN3S
• Molecular Mass: 211.67134
• Monoisotopic Mass: 210.99709589
• SMILES: [nH]1c(nnc1S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: NTQZVPQAJQHJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117320-61-3
• MDL Number: MFCD01125074
• PubChem SID: 162217171
• PubChem CID: 749987

CALCULATED PROPERTIES

• Acid pKa: 7.323159
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2942889
• LogD (pH = 7.4): 1.9280396
• Log P: 2.3005962
• Molar Refractivity: 66.6185 cm^3
• Polarizability: 21.468044 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true