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

• ChemBase编号: 27756
• 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)CC)n(c(nn1)S)C
• Canonical SMILES: CCc1c(C)scc1c1nnc(n1C)S
• InChI: InChI=1S/C10H13N3S2/c1-4-7-6(2)15-5-8(7)9-11-12-10(14)13(9)3/h5H,4H2,1-3H3,(H,12,14)
• InChIKey: MKEVRZYWAPDSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-(4-Ethyl-5-methylthien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol; 5-(4-ethyl-5-methyl-3-thienyl)-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 590376-88-8
• MDL号: MFCD03423436
• PubChem SID: 160991063
• PubChem CID: 3767452

理论计算性质

• Acid pKa: 8.126492
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3034866
• LogD (pH = 7.4): 3.2328508
• Log P: 3.3045204
• 摩尔折射率: 78.5147 cm^3
• 极化性: 25.38324 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