N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}pent-4-enamide

• ChemBase ID: 478933
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SC)c1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1ccccc1C)SC
• InChI: InChI=1S/C16H20N4OS/c1-4-5-10-15(21)17-11-14-18-19-16(22-3)20(14)13-9-7-6-8-12(13)2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,21)
• InChIKey: HVKRPVSETZUYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• IUPAC Traditional name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}pent-4-enamide
• Synonyms: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9052985
• LogD (pH = 7.4): 2.9053135
• Log P: 2.905314
• Molar Refractivity: 102.6132 cm^3
• Polarizability: 35.22425 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -4.5
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6