4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27946
• 分子式: C13H12F3N3OS
• 平均质量: 315.3140896
• 单一同位素质量: 315.06531768
• SMILES: n1(c(nnc1COc1cc(C(F)(F)F)ccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cccc(c2)C(F)(F)F)nnc1S
• InChI: InChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21)
• InChIKey: CXSVWYRMYFWZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(prop-2-en-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2,4-triazole-3-thiol
• 别名: 4-Allyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04968893
• PubChem SID: 160991253
• PubChem CID: 17060388

理论计算性质

• Acid pKa: 7.070677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.133425
• LogD (pH = 7.4): 2.6817608
• Log P: 3.144524
• 摩尔折射率: 77.148 cm^3
• 极化性: 27.861635 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 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