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

• ChemBase编号: 28093
• 分子式: C12H15N3S2
• 平均质量: 265.3976
• 单一同位素质量: 265.0707395
• SMILES: c1(c2c3c(sc2)CCCCC3)n(c(nn1)S)C
• Canonical SMILES: Sc1nnc(n1C)c1csc2c1CCCCC2
• InChI: InChI=1S/C12H15N3S2/c1-15-11(13-14-12(15)16)9-7-17-10-6-4-2-3-5-8(9)10/h7H,2-6H2,1H3,(H,14,16)
• InChIKey: PHYKMUWJYYXBCV-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-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-methyl-1,2,4-triazole-3-thiol
• 别名: 4-Methyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta-[b]thien-3-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD09971977
• PubChem SID: 160991400
• PubChem CID: 25219045

理论计算性质

• Acid pKa: 8.10285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.728843
• LogD (pH = 7.4): 3.6546087
• Log P: 3.7299318
• 摩尔折射率: 85.8375 cm^3
• 极化性: 28.336878 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 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