5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27735
• 分子式: C13H17N3OS2
• 平均质量: 295.42358
• 单一同位素质量: 295.08130418
• SMILES: n1(c(c2cc(sc2)CC)nnc1S)CC1OCCC1
• Canonical SMILES: CCc1scc(c1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C13H17N3OS2/c1-2-11-6-9(8-19-11)12-14-15-13(18)16(12)7-10-4-3-5-17-10/h6,8,10H,2-5,7H2,1H3,(H,15,18)
• InChIKey: RDUXSZMLSLXXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(5-ethylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(5-Ethylthien-3-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03075041
• PubChem SID: 160991042
• PubChem CID: 3497768

理论计算性质

• Acid pKa: 7.986863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2082813
• LogD (pH = 7.4): 3.113889
• Log P: 3.2096882
• 摩尔折射率: 91.6512 cm^3
• 极化性: 30.964537 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 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