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

• ChemBase ID: 550791
• Molecular Formular: C27H24ClF3N4O3S
• Molecular Mass: 577.0176696
• Monoisotopic Mass: 576.12097399
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)c1c(c(OC)ccc1)OC)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H24ClF3N4O3S/c1-16(32-25(36)21-11-6-12-22(37-2)23(21)38-3)24-33-34-26(35(24)20-10-5-9-19(28)14-20)39-15-17-7-4-8-18(13-17)27(29,30)31/h4-14,16H,15H2,1-3H3,(H,32,36)
• InChIKey: VWUDRYGLPNTTGM-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}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}-2,3-dimethoxybenzamide
• Synonyms: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.740872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3163795
• LogD (pH = 7.4): 6.3163915
• Log P: 6.316392
• Molar Refractivity: 157.2301 cm^3
• Polarizability: 55.11062 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.16
• LOG S: -9.58
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7