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

• ChemBase编号: 28065
• 分子式: C14H18ClN3OS
• 平均质量: 311.83022
• 单一同位素质量: 311.08591089
• SMILES: n1(c(nnc1S)C(Oc1cc(c(c(c1)C)Cl)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C14H18ClN3OS/c1-5-18-13(16-17-14(18)20)10(4)19-11-6-8(2)12(15)9(3)7-11/h6-7,10H,5H2,1-4H3,(H,17,20)
• InChIKey: HZZZPAHRNCNECH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03943516
• PubChem SID: 160991372
• PubChem CID: 4503807

理论计算性质

• Acid pKa: 7.506984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.087774
• LogD (pH = 7.4): 3.8536007
• Log P: 4.0918856
• 摩尔折射率: 86.1413 cm^3
• 极化性: 32.286877 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