5-(3-chloro-4-fluorophenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27948
• 分子式: C11H11ClFN3OS
• 平均质量: 287.7409432
• 单一同位素质量: 287.02953889
• SMILES: n1(c(nnc1COc1cc(c(cc1)F)Cl)S)CC
• Canonical SMILES: CCn1c(COc2ccc(c(c2)Cl)F)nnc1S
• InChI: InChI=1S/C11H11ClFN3OS/c1-2-16-10(14-15-11(16)18)6-17-7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,15,18)
• InChIKey: PIPCJYHUOLPCNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968895
• PubChem SID: 160991255
• PubChem CID: 17060535

理论计算性质

• Acid pKa: 6.886219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6221383
• LogD (pH = 7.4): 2.059261
• Log P: 2.6389802
• 摩尔折射率: 71.7814 cm^3
• 极化性: 26.715282 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