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

• ChemBase编号: 662467
• 分子式: C9H7ClFN3
• 平均质量: 211.6233832
• 单一同位素质量: 211.03125314
• SMILES: n1c([nH]nc1C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H7ClFN3/c1-5-12-9(14-13-5)6-2-3-8(11)7(10)4-6/h2-4H,1H3,(H,12,13,14)
• InChIKey: CDSSGHASRBEUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9117918
• LogD (pH = 7.4): 2.8990211
• Log P: 2.9120708
• 摩尔折射率: 63.6667 cm^3
• 极化性: 19.890457 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 1