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

• ChemBase编号: 258708
• 分子式: C5H8N4O2
• 平均质量: 156.14262
• 单一同位素质量: 156.06472552
• SMILES: [nH]1c(nnc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nnc([nH]1)N
• InChI: InChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
• InChIKey: NUEXMLNHFYUASP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18089366; MFCD20502406
• PubChem SID: 164314618
• PubChem CID: 50989155

理论计算性质

• Acid pKa: 9.48428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.050332323
• LogD (pH = 7.4): -0.31270766
• Log P: -0.024983138
• 摩尔折射率: 38.8308 cm^3
• 极化性: 13.830656 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 159 - 161°C
• 疏水性(logP): -1.245

产品相关信息

• 纯度: 95%