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

• ChemBase编号: 267282
• 分子式: C11H10N3NaO2
• 平均质量: 239.20577
• 单一同位素质量: 239.06707086
• SMILES: n1(c(nnc1CC(=O)[O-])c1ccccc1)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1nnc(n1C)c1ccccc1.[Na+]
• InChI: InChI=1S/C11H11N3O2.Na/c1-14-9(7-10(15)16)12-13-11(14)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,15,16);/q;+1/p-1
• InChIKey: RARHJXNBIAVCCT-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• MDL号: MFCD16547548
• PubChem SID: 164323192
• PubChem CID: 47002979

理论计算性质

• Acid pKa: 4.1864367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17735748
• LogD (pH = 7.4): -1.8872077
• Log P: 1.1580637
• 摩尔折射率: 80.8492 cm^3
• 极化性: 22.38316 Å^3
• 极化表面积: 70.84 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: 143 - 145°C
• 疏水性(logP): -3.551

产品相关信息

• 纯度: 95%