1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

• ChemBase编号: 240747
• 分子式: C8H10ClN5O3
• 平均质量: 259.6497
• 单一同位素质量: 259.04721689
• SMILES: N1(C(=O)NC(=O)C1=O)CCc1n(cnn1)C.Cl
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCc1nncn1C.Cl
• InChI: InChI=1S/C8H9N5O3.ClH/c1-12-4-9-11-5(12)2-3-13-7(15)6(14)10-8(13)16;/h4H,2-3H2,1H3,(H,10,14,16);1H
• InChIKey: AJMSTPNMJYQZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• IUPAC传统名: 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride
• 别名: 1-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione hydrochloride

登记号

• MDL号: MFCD22392207
• PubChem SID: 164296657
• PubChem CID: 71756620

理论计算性质

• Acid pKa: 7.3355484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8069891
• LogD (pH = 7.4): -2.1293411
• Log P: -1.8005947
• 摩尔折射率: 53.029 cm^3
• 极化性: 19.24884 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.93

产品相关信息

• 纯度: 95%