ethyl 1H-1,2,4-triazole-5-carboxylate

• ChemBase编号: 310178
• 分子式: C5H7N3O2
• 平均质量: 141.12798
• 单一同位素质量: 141.05382648
• SMILES: c1(ncn[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn[nH]1
• InChI: InChI=1S/C5H7N3O2/c1-2-10-5(9)4-6-3-7-8-4/h3H,2H2,1H3,(H,6,7,8)
• InChIKey: DHZYWCBUDKTLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1H-1,2,4-triazole-5-carboxylate
• IUPAC传统名: ethyl 2H-1,2,4-triazole-3-carboxylate
• 别名: ethyl 1H-1,2,4-triazole-5-carboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24254373
• LogD (pH = 7.4): -1.3535209
• Log P: 0.12873997
• 摩尔折射率: 35.1706 cm^3
• 极化性: 12.655813 Å^3
• 极化表面积: 67.87 Å^2