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

• ChemBase编号: 231884
• 分子式: C16H10F3N3O2
• 平均质量: 333.2647096
• 单一同位素质量: 333.07251124
• SMILES: c1(nc(n(n1)c1cc(C(F)(F)F)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)c1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)20-13(21-22)15(23)24/h1-9H,(H,23,24)
• InChIKey: CDDQIXKYTYICSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03987252
• PubChem SID: 164287794
• PubChem CID: 2393120

理论计算性质

• Acid pKa: 2.7605774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8412608
• LogD (pH = 7.4): 0.97106636
• Log P: 4.5248866
• 摩尔折射率: 91.5862 cm^3
• 极化性: 30.200401 Å^3
• 极化表面积: 68.01 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

• 熔点: 177 - 179°C
• 疏水性(logP): 5.129

产品相关信息

• 纯度: 95%