2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[4-(oxolan-2-yl)butyl]acetamide

• ChemBase ID: 829551
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCCCC1OCCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C14H24N4O2S/c1-2-12-16-14(18-17-12)21-10-13(19)15-8-4-3-6-11-7-5-9-20-11/h11H,2-10H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: AGAMVEFLZGGTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[4-(oxolan-2-yl)butyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(oxolan-2-yl)butyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[4-(tetrahydrofuran-2-yl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0523982
• LogD (pH = 7.4): 1.9970685
• Log P: 2.053165
• Molar Refractivity: 85.7198 cm^3
• Polarizability: 32.54958 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.88
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9