[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase编号: 309980
• 分子式: C4H5F3N4
• 平均质量: 166.1045096
• 单一同位素质量: 166.04663084
• SMILES: c1(nc([nH]n1)CN)C(F)(F)F
• Canonical SMILES: NCc1[nH]nc(n1)C(F)(F)F
• InChI: InChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h1,8H2,(H,9,10,11)
• InChIKey: MWAFEMVKTCQEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine; [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC传统名: [5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine; [5-(trifluoromethyl)-2H-1,2,4-triazol-3-yl]methanamine
• 别名: 1-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL]METHANAMINE; 1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine

理论计算性质

• Acid pKa: 5.5798273
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2168267
• LogD (pH = 7.4): -2.739332
• Log P: -2.8708258
• 摩尔折射率: 32.4803 cm^3
• 极化性: 11.192665 Å^3
• 极化表面积: 67.59 Å^2

分子性质

产品相关信息

• 纯度: 98%