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

• ChemBase编号: 28029
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1(c(nnc1S)C(Oc1c(c(ccc1)C)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1cccc(c1C)C)C
• InChI: InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-8-6-7-9(2)10(12)3/h6-8,11H,5H2,1-4H3,(H,16,19)
• InChIKey: CHBONOSKQMPUDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 667413-67-4
• MDL号: MFCD04054671
• PubChem SID: 160991336
• PubChem CID: 3678410

理论计算性质

• Acid pKa: 7.9110513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4862027
• LogD (pH = 7.4): 3.3761277
• Log P: 3.4878407
• 摩尔折射率: 81.3365 cm^3
• 极化性: 30.413166 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