3-bromo-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 124481
• 分子式: C4H5BrN4O
• 平均质量: 205.0127
• 单一同位素质量: 203.9646728
• SMILES: n1c([nH]nc1Br)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(n[nH]1)Br
• InChI: InChI=1S/C4H5BrN4O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H,7,8,9)
• InChIKey: HGVOVDZGTQSTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-N-methyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-bromo-N-methyl-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-bromo-N-methyl-1H-1,2,4-triazole-5-carboxamide

登记号

• MDL号: MFCD20502927
• PubChem SID: 162218834
• PubChem CID: 51049268

理论计算性质

• Acid pKa: 5.540669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17023402
• LogD (pH = 7.4): -1.3216873
• Log P: 0.101374544
• 摩尔折射率: 40.4693 cm^3
• 极化性: 14.295112 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true