2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 240474
• 分子式: C11H8ClF3N4O
• 平均质量: 304.6556296
• 单一同位素质量: 304.03387324
• SMILES: n1(c2c(NC(=O)CCl)cc(C(F)(F)F)cc2)ncnc1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1n1cncn1)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N4O/c12-4-10(20)18-8-3-7(11(13,14)15)1-2-9(8)19-6-16-5-17-19/h1-3,5-6H,4H2,(H,18,20)
• InChIKey: VWTMVJCKFWHJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• 别名: 2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

登记号

• MDL号: MFCD06362446
• PubChem SID: 164296384
• PubChem CID: 2546104

理论计算性质

• Acid pKa: 12.299449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0253525
• LogD (pH = 7.4): 2.025441
• Log P: 2.0254474
• 摩尔折射率: 69.1837 cm^3
• 极化性: 24.57022 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.722

产品相关信息

• 纯度: 95%