(2E)-3-(2-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide

• ChemBase ID: 457604
• Molecular Formular: C20H19ClN4O2S
• Molecular Mass: 414.90846
• Monoisotopic Mass: 414.09172455
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O2S/c1-27-16-10-8-15(9-11-16)25-18(23-24-20(25)28-2)13-22-19(26)12-7-14-5-3-4-6-17(14)21/h3-12H,13H2,1-2H3,(H,22,26)/b12-7+
• InChIKey: FBFFPGKNYRCRKK-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.911997
• LogD (pH = 7.4): 3.9120123
• Log P: 3.9120126
• Molar Refractivity: 125.3832 cm^3
• Polarizability: 43.82862 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -6.54
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5