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

• ChemBase ID: 848167
• Molecular Formular: C18H18N4OS2
• Molecular Mass: 370.49172
• Monoisotopic Mass: 370.09220322
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C18H18N4OS2/c1-24-18-21-20-16(22(18)13-14-6-3-2-4-7-14)12-19-17(23)10-9-15-8-5-11-25-15/h2-11H,12-13H2,1H3,(H,19,23)/b10-9+
• InChIKey: HSGHGLLXPPZUFO-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.445007
• LogD (pH = 7.4): 3.445035
• Log P: 3.4450352
• Molar Refractivity: 105.5208 cm^3
• Polarizability: 39.185146 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: 1.96
• LOG S: -5.17
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6