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

• ChemBase编号: 803242
• 分子式: C10H6F3N3O2
• 平均质量: 257.1687496
• 单一同位素质量: 257.04121111
• SMILES: n1nc([nH]c1c1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)6-3-1-2-5(4-6)7-14-8(9(17)18)16-15-7/h1-4H,(H,17,18)(H,14,15,16)
• InChIKey: WIJHAYHJYAKLHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.105983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5099921
• LogD (pH = 7.4): -1.3367531
• Log P: 1.8320707
• 摩尔折射率: 67.0377 cm^3
• 极化性: 20.226189 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%