2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 592471
• Molecular Formular: C9H12N6O2S
• Molecular Mass: 268.29558
• Monoisotopic Mass: 268.07424465
• SMILES: c1(nonc1C)CC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(Cc1nonc1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H12N6O2S/c1-6-7(14-17-13-6)4-8(16)10-2-3-18-9-5-11-15-12-9/h5H,2-4H2,1H3,(H,10,16)(H,11,12,15)
• InChIKey: IDIXMDBMDFEVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6869987
• LogD (pH = 7.4): -0.90290976
• Log P: -0.6833549
• Molar Refractivity: 67.0234 cm^3
• Polarizability: 24.53849 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.98
• LOG S: -1.63
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6