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

• ChemBase ID: 331410
• Molecular Formular: C10H14N6O2S
• Molecular Mass: 282.32216
• Monoisotopic Mass: 282.08989472
• SMILES: n1c([nH]nc1C)SCCNC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N6O2S/c1-6-8(16-18-15-6)5-9(17)11-3-4-19-10-12-7(2)13-14-10/h3-5H2,1-2H3,(H,11,17)(H,12,13,14)
• InChIKey: RERIUJKJHKGJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45246577
• LogD (pH = 7.4): 0.4089846
• Log P: 0.45306578
• Molar Refractivity: 72.6849 cm^3
• Polarizability: 26.28898 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: -0.83
• LOG S: -1.86
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6