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

• ChemBase编号: 230307
• 分子式: C19H17F3N4O3S2
• 平均质量: 470.4884896
• 单一同位素质量: 470.06941708
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H17F3N4O3S2/c20-19(21,22)14-4-2-5-15(12-14)26-17(23-24-18(26)30)13-3-1-6-16(11-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,24,30)
• InChIKey: ZINLRSJYDPEMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03476314
• PubChem SID: 164286217
• PubChem CID: 2346378

理论计算性质

• Acid pKa: 7.149027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7899055
• LogD (pH = 7.4): 2.3761048
• Log P: 2.7993
• 摩尔折射率: 133.8068 cm^3
• 极化性: 43.57536 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.764

产品相关信息

• 纯度: 95%