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

• ChemBase编号: 55882
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: n1(c(c2c3c(sc2)CCCCC3)nnc1S)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1csc2c1CCCCC2
• InChI: InChI=1S/C16H21N3OS2/c21-16-18-17-15(19(16)9-11-5-4-8-20-11)13-10-22-14-7-3-1-2-6-12(13)14/h10-11H,1-9H2,(H,18,21)
• InChIKey: YZJULCVAXFVLTL-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-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophen-3-yl}-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thien-3-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD09971980
• PubChem SID: 162060645
• PubChem CID: 25219048

理论计算性质

• Acid pKa: 8.082376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1473856
• LogD (pH = 7.4): 4.069898
• Log P: 4.148521
• 摩尔折射率: 104.0922 cm^3
• 极化性: 35.67281 Å^3
• 极化表面积: 39.94 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