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

• ChemBase ID: 585590
• Molecular Formular: C20H19ClN4OS
• Molecular Mass: 398.90906
• Monoisotopic Mass: 398.09680993
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4OS/c1-27-20-24-23-18(25(20)14-15-7-3-2-4-8-15)13-22-19(26)12-11-16-9-5-6-10-17(16)21/h2-12H,13-14H2,1H3,(H,22,26)/b12-11+
• InChIKey: BRQNFZNJELITRF-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.543543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1361704
• LogD (pH = 7.4): 4.136198
• Log P: 4.1361985
• Molar Refractivity: 113.4357 cm^3
• Polarizability: 42.39695 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -5.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6