3-methyl-5-(1H-1,2,3-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 414816
• 分子式: C12H9F3N6O
• 平均质量: 310.2346696
• 单一同位素质量: 310.0789936
• SMILES: c1(n(nc(n1)C)c1ccc(OC(F)(F)F)cc1)c1[nH]nnc1
• Canonical SMILES: Cc1nn(c(n1)c1cnn[nH]1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H9F3N6O/c1-7-17-11(10-6-16-20-18-10)21(19-7)8-2-4-9(5-3-8)22-12(13,14)15/h2-6H,1H3,(H,16,18,20)
• InChIKey: WPNNBEBTONKKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(1H-1,2,3-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(3H-1,2,3-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
• 别名: 5-{3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 6.8768735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1283371
• LogD (pH = 7.4): 2.547614
• Log P: 3.1456945
• 摩尔折射率: 78.312 cm^3
• 极化性: 26.399254 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.01
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4