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

• ChemBase ID: 96736
• Molecular Formular: C18H12ClF6N5OS
• Molecular Mass: 495.8291992
• Monoisotopic Mass: 495.03552803
• SMILES: n1(c(nnc1SCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CSc1nnc(n1C)c1ccc(nc1)Cl
• InChI: InChI=1S/C18H12ClF6N5OS/c1-30-15(9-2-3-13(19)26-7-9)28-29-16(30)32-8-14(31)27-12-5-10(17(20,21)22)4-11(6-12)18(23,24)25/h2-7H,8H2,1H3,(H,27,31)
• InChIKey: XMNYURUDGZABKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833270
• PubChem SID: 162083385
• PubChem CID: 2782001

CALCULATED PROPERTIES

• Acid pKa: 13.217769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.418401
• LogD (pH = 7.4): 4.418434
• Log P: 4.418435
• Molar Refractivity: 121.6256 cm^3
• Polarizability: 39.459618 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true