5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230800
• 分子式: C15H9BrF3N3S
• 平均质量: 400.2162696
• 单一同位素质量: 398.96526496
• SMILES: n1(c(nnc1S)c1c(Br)cccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccccc1Br
• InChI: InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
• InChIKey: KJGQLFMQKQZDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 5-(2-Bromo-phenyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03949045
• PubChem SID: 164286710
• PubChem CID: 1292591

理论计算性质

• Acid pKa: 7.093737
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7968574
• LogD (pH = 7.4): 4.350888
• Log P: 4.8075
• 摩尔折射率: 110.4038 cm^3
• 极化性: 33.746876 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

分子性质

理化性质

• 疏水性(logP): 5.183

产品相关信息

• 纯度: 95%