5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28094
• 分子式: C13H17N3S2
• 平均质量: 279.42418
• 单一同位素质量: 279.08638956
• SMILES: c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1csc2c1CCCCC2
• InChI: InChI=1S/C13H17N3S2/c1-2-16-12(14-15-13(16)17)10-8-18-11-7-5-3-4-6-9(10)11/h8H,2-7H2,1H3,(H,15,17)
• InChIKey: FJICFWKVWQVMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-ethyl-1,2,4-triazole-3-thiol
• 别名: 4-Ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta-[b]thien-3-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD09971978
• PubChem SID: 160991401
• PubChem CID: 25219046

理论计算性质

• Acid pKa: 8.141283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.085741
• LogD (pH = 7.4): 4.0172734
• Log P: 4.08674
• 摩尔折射率: 90.5861 cm^3
• 极化性: 30.17682 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