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

• ChemBase编号: 306716
• 分子式: C10H12N4
• 平均质量: 188.22908
• 单一同位素质量: 188.1061964
• SMILES: n1c(n[nH]c1CCN)c1ccccc1
• Canonical SMILES: NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C10H12N4/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,13,14)
• InChIKey: FJGWIYGKBUMGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine; 2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC传统名: 2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanamine; 2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethanamine
• 别名: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine; 2-(5-PHENYL-4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE

登记号

• CAS号: 61012-39-3
• MDL号: MFCD00985214

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6415231
• LogD (pH = 7.4): -1.7758878
• Log P: 0.013716738
• 摩尔折射率: 66.8304 cm^3
• 极化性: 21.670633 Å^3
• 极化表面积: 67.59 Å^2
• Acid pKa: 10.453635
• 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%