2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(thiolan-3-yl)acetamide

• ChemBase ID: 361464
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC1CCSC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC1CSCC1
• InChI: InChI=1S/C14H24N4O2S/c1-3-5-6-12-16-18(14(20)17(12)4-2)9-13(19)15-11-7-8-21-10-11/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: RONKSQLLJGPICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(thiolan-3-yl)acetamide
• Synonyms: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(tetrahydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3654846
• LogD (pH = 7.4): 1.3654846
• Log P: 1.3654846
• Molar Refractivity: 84.0817 cm^3
• Polarizability: 32.437565 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.34
• LOG S: -2.5
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 7