1-butyl-5-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 509070
• 分子式: C14H16F3N3
• 平均质量: 283.2921496
• 单一同位素质量: 283.12963219
• SMILES: c1(ncnn1CCCC)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCCn1ncnc1Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3/c1-2-3-8-20-13(18-10-19-20)9-11-4-6-12(7-5-11)14(15,16)17/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: WRRFQOJLHQOZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-triazole
• 别名: 1-butyl-5-[4-(trifluoromethyl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.873326
• LogD (pH = 7.4): 3.873733
• Log P: 3.8737383
• 摩尔折射率: 83.1454 cm^3
• 极化性: 25.962263 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.11
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6