5-[3-(morpholine-4-sulfonyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230288
• 分子式: C19H17F3N4O4S2
• 平均质量: 486.4878896
• 单一同位素质量: 486.0643317
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)c2ccc(OC(F)(F)F)cc2)ccc1
• Canonical SMILES: Sc1nnc(n1c1ccc(cc1)OC(F)(F)F)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H17F3N4O4S2/c20-19(21,22)30-15-6-4-14(5-7-15)26-17(23-24-18(26)31)13-2-1-3-16(12-13)32(27,28)25-8-10-29-11-9-25/h1-7,12H,8-11H2,(H,24,31)
• InChIKey: NXAPEHOWQKUBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• 别名: 5-[3-(Morpholine-4-sulfonyl)-phenyl]-4-(4-trifluoromethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03479988
• PubChem SID: 164286198
• PubChem CID: 2356947

理论计算性质

• Acid pKa: 7.0887656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5882301
• LogD (pH = 7.4): 3.1393228
• Log P: 3.599
• 摩尔折射率: 130.9034 cm^3
• 极化性: 44.327507 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 247 - 249°C
• 疏水性(logP): 3.96

产品相关信息

• 纯度: 95%