N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

• ChemBase ID: 421603
• Molecular Formular: C21H20ClF3N4OS
• Molecular Mass: 468.9229096
• Monoisotopic Mass: 468.09984462
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCC(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H20ClF3N4OS/c1-3-18(30)26-13(2)19-27-28-20(29(19)17-9-5-8-16(22)11-17)31-12-14-6-4-7-15(10-14)21(23,24)25/h4-11,13H,3,12H2,1-2H3,(H,26,30)
• InChIKey: ANKOCWMJXXFESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}propanamide
• Synonyms: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.250462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.478083
• LogD (pH = 7.4): 5.4780903
• Log P: 5.4780955
• Molar Refractivity: 128.2601 cm^3
• Polarizability: 44.367134 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -8.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6