1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 272499
• 分子式: C10H7ClFN3O2
• 平均质量: 255.6328832
• 单一同位素质量: 255.02108238
• SMILES: c1(nnn(c1C)c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H7ClFN3O2/c1-5-9(10(16)17)13-14-15(5)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,16,17)
• InChIKey: NYUSHQHVBYUPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(3-chloro-4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD11180786
• PubChem SID: 164328409
• PubChem CID: 43142070

理论计算性质

• Acid pKa: 2.847708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.068252236
• LogD (pH = 7.4): -0.8222354
• Log P: 2.6679296
• 摩尔折射率: 59.8318 cm^3
• 极化性: 22.371862 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.652

产品相关信息

• 纯度: 95%