3-(2-chloro-5-methylphenyl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 485916
• 分子式: C13H17ClN4
• 平均质量: 264.75388
• 单一同位素质量: 264.11417424
• SMILES: n1c(nn(c1N(C)C)CC)c1c(ccc(c1)C)Cl
• Canonical SMILES: CCn1nc(nc1N(C)C)c1cc(C)ccc1Cl
• InChI: InChI=1S/C13H17ClN4/c1-5-18-13(17(3)4)15-12(16-18)10-8-9(2)6-7-11(10)14/h6-8H,5H2,1-4H3
• InChIKey: LGWBLKBUPVMDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-methylphenyl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-(2-chloro-5-methylphenyl)-2-ethyl-N,N-dimethyl-1,2,4-triazol-3-amine
• 别名: 3-(2-chloro-5-methylphenyl)-1-ethyl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3324203
• LogD (pH = 7.4): 4.332496
• Log P: 4.332497
• 摩尔折射率: 98.0431 cm^3
• 极化性: 28.587313 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3