5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28011
• 分子式: C12H13F2N3OS
• 平均质量: 285.3129264
• 单一同位素质量: 285.07473949
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)F)F)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C12H13F2N3OS/c1-3-17-11(15-16-12(17)19)7(2)18-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,19)
• InChIKey: AIGOTKWFYQCTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[1-(2,4-difluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole-3-thiol
• 别名: 5-[1-(2,4-Difluorophenoxy)ethyl]-4-ethyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04968906
• PubChem SID: 160991318
• PubChem CID: 17060390

理论计算性质

• Acid pKa: 6.972027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7325265
• LogD (pH = 7.4): 2.222222
• Log P: 2.7464018
• 摩尔折射率: 71.6869 cm^3
• 极化性: 26.340029 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