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

• ChemBase ID: 86724
• Molecular Formular: C16H13Cl2N5OS
• Molecular Mass: 394.27832
• Monoisotopic Mass: 393.02178642
• SMILES: n1(c(nnc1SCC(=O)Nc1ccccc1)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccccc1)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C16H13Cl2N5OS/c1-23-15(10-7-12(17)20-13(18)8-10)21-22-16(23)25-9-14(24)19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,24)
• InChIKey: KRXGQXVBBFAHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833035
• PubChem SID: 162073840
• PubChem CID: 2800044

CALCULATED PROPERTIES

• Acid pKa: 13.643289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4869218
• LogD (pH = 7.4): 3.4869595
• Log P: 3.4869602
• Molar Refractivity: 115.5443 cm^3
• Polarizability: 38.860214 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true