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

• ChemBase ID: 96721
• Molecular Formular: C22H15ClF3N5OS
• Molecular Mass: 489.9006096
• Monoisotopic Mass: 489.06379347
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)Nc1ccccc1)c1ccc(nc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C22H15ClF3N5OS/c23-18-10-9-14(12-27-18)20-29-30-21(33-13-19(32)28-16-6-2-1-3-7-16)31(20)17-8-4-5-15(11-17)22(24,25)26/h1-12H,13H2,(H,28,32)
• InChIKey: OFPXIPFEUBECAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275140
• PubChem SID: 162083370
• PubChem CID: 2781974

CALCULATED PROPERTIES

• Acid pKa: 13.643246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.920781
• LogD (pH = 7.4): 4.9207997
• Log P: 4.9208
• Molar Refractivity: 145.7488 cm^3
• Polarizability: 46.409447 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant