4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 94432
• 分子式: C15H9ClF3N3OS
• 平均质量: 371.7646696
• 单一同位素质量: 371.01069526
• SMILES: n1c(S)n(c2c(cccc2)Cl)c(n1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: Clc1ccccc1n1c(S)nnc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H9ClF3N3OS/c16-11-3-1-2-4-12(11)22-13(20-21-14(22)24)9-5-7-10(8-6-9)23-15(17,18)19/h1-8H,(H,21,24)
• InChIKey: ISJANQITMZGDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• 别名: 4-(2-Chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol 97%

登记号

• MDL号: MFCD00098371
• PubChem SID: 162081086
• PubChem CID: 2773833

理论计算性质

• Acid pKa: 7.0428767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.321445
• LogD (pH = 7.4): 4.8449864
• Log P: 5.3334
• 摩尔折射率: 104.6824 cm^3
• 极化性: 33.51602 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: false

分子性质

理化性质

• 熔点: 208-211°C

安全信息

• 保存注意事项: Irritant/Stench