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

• ChemBase编号: 820129
• 分子式: C14H11F3N4S
• 平均质量: 324.3241496
• 单一同位素质量: 324.06565203
• SMILES: c1(n(ncn1)c1ccc(C(F)(F)F)cc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cc1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N4S/c1-9-20-11(7-22-9)6-13-18-8-19-21(13)12-4-2-10(3-5-12)14(15,16)17/h2-5,7-8H,6H2,1H3
• InChIKey: WKQWHIDGDSUWDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3736422
• LogD (pH = 7.4): 3.375482
• Log P: 3.3755054
• 摩尔折射率: 78.0072 cm^3
• 极化性: 28.55064 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4