2-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline

• ChemBase编号: 124169
• 分子式: C14H12N4
• 平均质量: 236.27188
• 单一同位素质量: 236.1061964
• SMILES: n1c(n[nH]c1c1ccccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C14H12N4/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,15H2,(H,16,17,18)
• InChIKey: MPAXYIQTWKSSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline; 2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
• IUPAC传统名: 2-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline; 2-(5-phenyl-2H-1,2,4-triazol-3-yl)aniline
• 别名: 2-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline; 2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

登记号

• MDL号: MFCD11857869
• PubChem SID: 162218522
• PubChem CID: 10988257

理论计算性质

• Acid pKa: 11.153697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.261425
• LogD (pH = 7.4): 3.2634377
• Log P: 3.2635386
• 摩尔折射率: 94.1326 cm^3
• 极化性: 27.982454 Å^3
• 极化表面积: 67.59 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

• 熔点: 177 - 179°C
• 疏水性(logP): 2.886

产品相关信息

• 纯度: 95%