1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 307974
• 分子式: C5H7N3O
• 平均质量: 125.12858
• 单一同位素质量: 125.05891186
• SMILES: c1(ncnn1C)C(=O)C
• Canonical SMILES: CC(=O)c1ncnn1C
• InChI: InChI=1S/C5H7N3O/c1-4(9)5-6-3-7-8(5)2/h3H,1-2H3
• InChIKey: ONQBPRJENODVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone

登记号

• CAS号: 106535-28-8
• MDL号: MFCD09864474

理论计算性质

• 摩尔折射率: 44.0155 cm^3
• 极化性: 11.825738 Å^3
• 极化表面积: 47.78 Å^2
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3502221
• LogD (pH = 7.4): -0.3502214
• Log P: -0.35022137