ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate

• ChemBase编号: 65974
• 分子式: C7H11N3O2
• 平均质量: 169.18114
• 单一同位素质量: 169.08512661
• SMILES: n1c([nH]c(n1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
• InChIKey: VAONPPCFYKJZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate; ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
• IUPAC传统名: ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate; ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
• 别名: Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate; ethyl (5-methyl-1H-1,2,4-triazol-3-yl)acetate

登记号

• CAS号: 100187-10-8
• MDL号: MFCD11973618; MFCD08163064
• PubChem SID: 162031713
• PubChem CID: 7730544

理论计算性质

• Acid pKa: 9.451687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4654577
• LogD (pH = 7.4): -0.46800113
• Log P: -0.46461594
• 摩尔折射率: 43.9722 cm^3
• 极化性: 16.23419 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.127

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >97%; 95+%; 98%