5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73938
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: n1c(S)n(C)c(n1)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1C)S
• InChI: InChI=1S/C8H7ClN4S/c1-13-7(11-12-8(13)14)5-2-3-6(9)10-4-5/h2-4H,1H3,(H,12,14)
• InChIKey: JGVQHLYFJWNABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chloropyrid-5-yl)-4-methyl-4H-1 2 4-triazole-3-thiol 95%+

Database IDs

• MDL Number: MFCD00833269
• PubChem SID: 162038857
• PubChem CID: 2735817

CALCULATED PROPERTIES

• Acid pKa: 7.1435113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5173427
• LogD (pH = 7.4): 1.1072644
• Log P: 1.526777
• Molar Refractivity: 70.4196 cm^3
• Polarizability: 22.419926 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206°C