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

• ChemBase编号: 27757
• 分子式: C11H15N3S2
• 平均质量: 253.3869
• 单一同位素质量: 253.0707395
• SMILES: c1(c2c(c(sc2)C)CC)n(c(nn1)S)CC
• Canonical SMILES: CCc1c(C)scc1c1nnc(n1CC)S
• InChI: InChI=1S/C11H15N3S2/c1-4-8-7(3)16-6-9(8)10-12-13-11(15)14(10)5-2/h6H,4-5H2,1-3H3,(H,13,15)
• InChIKey: ZFCWPEMEWNEZHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03075108
• PubChem SID: 160991064
• PubChem CID: 4349050

理论计算性质

• Acid pKa: 8.168653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6603878
• LogD (pH = 7.4): 3.5957754
• Log P: 3.6613283
• 摩尔折射率: 83.2633 cm^3
• 极化性: 27.222729 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 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