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

• ChemBase编号: 28062
• 分子式: C13H16ClN3OS
• 平均质量: 297.80364
• 单一同位素质量: 297.07026083
• SMILES: n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)CC
• Canonical SMILES: CCn1c(S)nnc1C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C13H16ClN3OS/c1-4-17-12(15-16-13(17)19)9(3)18-10-5-6-11(14)8(2)7-10/h5-7,9H,4H2,1-3H3,(H,16,19)
• InChIKey: YXZVMCVOVBHZIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 725217-57-2
• MDL号: MFCD04138042
• PubChem SID: 160991369
• PubChem CID: 3399948

理论计算性质

• Acid pKa: 7.4188905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.573438
• LogD (pH = 7.4): 3.3020864
• Log P: 3.578464
• 摩尔折射率: 81.1001 cm^3
• 极化性: 30.526531 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