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

• ChemBase ID: 321572
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC(C)C)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C14H24N4OS/c1-5-6-7-13(19)15-9-8-12-16-17-14(18(12)4)20-10-11(2)3/h5,11H,1,6-10H2,2-4H3,(H,15,19)
• InChIKey: GCVLZMMTWUDSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• Synonyms: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1114147
• LogD (pH = 7.4): 2.1114712
• Log P: 2.111472
• Molar Refractivity: 85.9679 cm^3
• Polarizability: 32.3215 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -4.52
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8