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

• ChemBase编号: 307975
• 分子式: C6H9N3O
• 平均质量: 139.15516
• 单一同位素质量: 139.07456192
• SMILES: c1(ncnn1C)C(=O)CC
• Canonical SMILES: CCC(=O)c1ncnn1C
• InChI: InChI=1S/C6H9N3O/c1-3-5(10)6-7-4-8-9(6)2/h4H,3H2,1-2H3
• InChIKey: WYIBEJSJURTLIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 153334-14-6
• MDL号: MFCD09864475

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35031375
• LogD (pH = 7.4): 0.35031447
• Log P: 0.3503145
• 摩尔折射率: 48.6424 cm^3
• 极化性: 13.649387 Å^3
• 极化表面积: 47.78 Å^2