4-[(2,4-dichlorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 720675
• 分子式: C12H10Cl2F3N3O
• 平均质量: 340.1285096
• 单一同位素质量: 339.01530198
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C12H10Cl2F3N3O/c13-8-2-1-7(9(14)5-8)6-20-10(18-19-11(20)21)3-4-12(15,16)17/h1-2,5H,3-4,6H2,(H,19,21)
• InChIKey: CMULOMGBZWLFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dichlorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(2,4-dichlorophenyl)methyl]-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-dichlorobenzyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.776206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.931625
• LogD (pH = 7.4): 3.929961
• Log P: 3.931646
• 摩尔折射率: 72.2957 cm^3
• 极化性: 27.079077 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4