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

• ChemBase ID: 86825
• Molecular Formular: C16H13Cl2N5OS
• Molecular Mass: 394.27832
• Monoisotopic Mass: 393.02178642
• SMILES: n1(c(nnc1SCC(=O)Nc1ccccc1Cl)c1ccc(nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccccc1Cl)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C16H13Cl2N5OS/c1-23-15(10-6-7-13(18)19-8-10)21-22-16(23)25-9-14(24)20-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,20,24)
• InChIKey: PYBURELULVQJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00278601
• PubChem SID: 162073941
• PubChem CID: 2800392

CALCULATED PROPERTIES

• Acid pKa: 12.351273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2667484
• LogD (pH = 7.4): 3.266778
• Log P: 3.266783
• Molar Refractivity: 114.483 cm^3
• Polarizability: 38.804188 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true