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

• ChemBase编号: 307977
• 分子式: C7H11N3O
• 平均质量: 153.18174
• 单一同位素质量: 153.09021199
• SMILES: c1(ncnn1C)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)c1ncnn1C)C
• InChI: InChI=1S/C7H11N3O/c1-5(2)6(11)7-8-4-9-10(7)3/h4-5H,1-3H3
• InChIKey: DKCPNVQWASEXSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 959239-52-2
• MDL号: MFCD09864477

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89330006
• LogD (pH = 7.4): 0.8933008
• Log P: 0.8933008
• 摩尔折射率: 53.2169 cm^3
• 极化性: 15.477592 Å^3
• 极化表面积: 47.78 Å^2