5-(4,5-dimethylthiophen-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27752
• 分子式: C10H13N3S2
• 平均质量: 239.36032
• 单一同位素质量: 239.05508943
• SMILES: c1(c2c(c(sc2)C)C)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc(c1C)C
• InChI: InChI=1S/C10H13N3S2/c1-4-13-9(11-12-10(13)14)8-5-15-7(3)6(8)2/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: BFYUHUPSLYRBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5-dimethylthiophen-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
• 别名: 5-(4,5-dimethyl-3-thienyl)-4-ethyl-4H-1,2,4-triazole-3-thiol; 5-(4,5-Dimethylthien-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 438229-96-0
• MDL号: MFCD03075301
• PubChem SID: 160991059
• PubChem CID: 756796

理论计算性质

• Acid pKa: 8.133264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2157428
• LogD (pH = 7.4): 3.1461065
• Log P: 3.2167597
• 摩尔折射率: 78.6623 cm^3
• 极化性: 25.383299 Å^3
• 极化表面积: 30.71 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