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

• ChemBase编号: 386544
• 分子式: C16H12F3N3O2
• 平均质量: 335.2805896
• 单一同位素质量: 335.0881613
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)c1c(O)cccc1O
• Canonical SMILES: Cc1nn(c(n1)c1c(O)cccc1O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O2/c1-9-20-15(14-12(23)3-2-4-13(14)24)22(21-9)11-7-5-10(6-8-11)16(17,18)19/h2-8,23-24H,1H3
• InChIKey: YXKLOWFOFUHGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}benzene-1,3-diol
• IUPAC传统名: 2-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}benzene-1,3-diol
• 别名: 2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.331965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2068515
• LogD (pH = 7.4): 4.1594043
• Log P: 4.2074976
• 摩尔折射率: 93.2553 cm^3
• 极化性: 30.817493 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.65
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 2