5-(trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 803230
• 分子式: C4H2F3N3O2
• 平均质量: 181.0727896
• 单一同位素质量: 181.00991098
• SMILES: n1nc([nH]c1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)
• InChIKey: LFQNIGPMFGXDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-(trifluoromethyl)-4H-1,2,4-triazole-3-carboxylic acid
• 别名: 5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.7712195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8736084
• LogD (pH = 7.4): -4.147038
• Log P: 0.1848453
• 摩尔折射率: 31.4133 cm^3
• 极化性: 10.608146 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%