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

• ChemBase编号: 803189
• 分子式: C10H9F3N4
• 平均质量: 242.2004696
• 单一同位素质量: 242.07793097
• SMILES: C(N)c1nnc([nH]1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCc1nnc([nH]1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)7-3-1-6(2-4-7)9-15-8(5-14)16-17-9/h1-4H,5,14H2,(H,15,16,17)
• InChIKey: MDLFVLNVKSMXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 9.4099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3657682
• LogD (pH = 7.4): 0.27894774
• Log P: 0.67078644
• 摩尔折射率: 68.1047 cm^3
• 极化性: 21.006668 Å^3
• 极化表面积: 67.59 Å^2
• 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%