4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase编号: 309410
• 分子式: C7H11BrN4O
• 平均质量: 247.09244
• 单一同位素质量: 246.01162299
• SMILES: c1(nc(nn1C)Br)N1CCOCC1
• Canonical SMILES: Brc1nc(n(n1)C)N1CCOCC1
• InChI: InChI=1S/C7H11BrN4O/c1-11-7(9-6(8)10-11)12-2-4-13-5-3-12/h2-5H2,1H3
• InChIKey: QRVTYSBZGQNFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC传统名: 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)morpholine
• 别名: 4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine

登记号

• CAS号: 1243250-25-0
• MDL号: MFCD17078883

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.346978
• LogD (pH = 7.4): 1.3469827
• Log P: 1.3469827
• 摩尔折射率: 65.2094 cm^3
• 极化性: 19.643396 Å^3
• 极化表面积: 43.18 Å^2