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

• ChemBase ID: 86714
• Molecular Formular: C8H6Cl2N4S
• Molecular Mass: 261.13104
• Monoisotopic Mass: 259.96902257
• SMILES: n1(c(nnc1S)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C8H6Cl2N4S/c1-14-7(12-13-8(14)15)4-2-5(9)11-6(10)3-4/h2-3H,1H3,(H,13,15)
• InChIKey: YBXITHVYKIYFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00833033
• PubChem SID: 162073830
• PubChem CID: 737277

CALCULATED PROPERTIES

• Acid pKa: 6.773897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3292947
• LogD (pH = 7.4): 1.6965631
• Log P: 2.3509989
• Molar Refractivity: 76.2857 cm^3
• Polarizability: 24.407438 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true