N-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• ChemBase ID: 86723
• Molecular Formular: C16H12Cl3N5OS
• Molecular Mass: 428.72338
• Monoisotopic Mass: 426.98281407
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H12Cl3N5OS/c1-24-15(9-6-12(18)21-13(19)7-9)22-23-16(24)26-8-14(25)20-11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H,20,25)
• InChIKey: AZJWUKUVDZGBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetamide
• Synonyms: N1-(4-chlorophenyl)-2-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide

Database IDs

• MDL Number: MFCD00833034
• PubChem SID: 162073839
• PubChem CID: 2800042

CALCULATED PROPERTIES

• Acid pKa: 13.5958185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.090966
• LogD (pH = 7.4): 4.091004
• Log P: 4.091005
• Molar Refractivity: 120.3491 cm^3
• Polarizability: 40.77422 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true