5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 34226
• 分子式: C17H15N5S2
• 平均质量: 353.4645
• 单一同位素质量: 353.07688751
• SMILES: c1cnc2c(c1)c(c(s2)c1n(c(nn1)S)c1cc(cc(c1)C)C)N
• Canonical SMILES: Cc1cc(C)cc(c1)n1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C17H15N5S2/c1-9-6-10(2)8-11(7-9)22-15(20-21-17(22)23)14-13(18)12-4-3-5-19-16(12)24-14/h3-8H,18H2,1-2H3,(H,21,23)
• InChIKey: OWUJLKJUGYVWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(3,5-dimethylphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(3-Aminothieno[2,3-b]pyridin-2-yl)-4-(3,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD12027020
• PubChem SID: 160997533
• PubChem CID: 25219431

理论计算性质

• Acid pKa: 8.140276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8929205
• LogD (pH = 7.4): 2.8235474
• Log P: 2.8939
• 摩尔折射率: 122.51 cm^3
• 极化性: 39.14854 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false