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

• ChemBase编号: 28058
• 分子式: C11H11ClFN3OS
• 平均质量: 287.7409432
• 单一同位素质量: 287.02953889
• SMILES: n1(c(nnc1S)C(Oc1c(cc(cc1)F)Cl)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OC(c1nnc(n1C)S)C
• InChI: InChI=1S/C11H11ClFN3OS/c1-6(10-14-15-11(18)16(10)2)17-9-4-3-7(13)5-8(9)12/h3-6H,1-2H3,(H,15,18)
• InChIKey: BVDABGJCADJDKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968914
• PubChem SID: 160991365
• PubChem CID: 25219033

理论计算性质

• Acid pKa: 6.890831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.83427
• LogD (pH = 7.4): 2.274243
• Log P: 2.8509367
• 摩尔折射率: 71.5267 cm^3
• 极化性: 26.70995 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 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