1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-1,2,3-triazole

• ChemBase编号: 95570
• 分子式: C11H7F6N3
• 平均质量: 295.1837992
• 单一同位素质量: 295.05441656
• SMILES: n1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nncc1C
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)n1nncc1C)(F)F
• InChI: InChI=1S/C11H7F6N3/c1-6-5-18-19-20(6)9-3-7(10(12,13)14)2-8(4-9)11(15,16)17/h2-5H,1H3
• InChIKey: NKKVVVGMEYEXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,2,3-triazole
• 别名: 1-[3,5-di(trifluoromethyl)phenyl]-5-methyl-1H-1,2,3-triazole

登记号

• MDL号: MFCD00119636
• PubChem SID: 162082219
• PubChem CID: 2780005

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6334355
• LogD (pH = 7.4): 3.6334467
• Log P: 3.6334467
• 摩尔折射率: 59.8738 cm^3
• 极化性: 20.958776 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true