methyl (2Z)-3-(3-bromo-1H-1,2,4-triazol-5-yl)prop-2-enoate

• ChemBase编号: 72163
• 分子式: C6H6BrN3O2
• 平均质量: 232.03474
• 单一同位素质量: 230.96433845
• SMILES: n1c(n[nH]c1/C=C\C(=O)OC)Br
• Canonical SMILES: COC(=O)/C=C\c1nc(n[nH]1)Br
• InChI: InChI=1S/C6H6BrN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10)/b3-2-
• InChIKey: UKMPNKYGEMQZRP-IHWYPQMZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2Z)-3-(3-bromo-1H-1,2,4-triazol-5-yl)prop-2-enoate; methyl (2Z)-3-(5-bromo-1H-1,2,4-triazol-3-yl)prop-2-enoate
• IUPAC传统名: methyl (2Z)-3-(5-bromo-2H-1,2,4-triazol-3-yl)prop-2-enoate; methyl (2Z)-3-(5-bromo-1H-1,2,4-triazol-3-yl)prop-2-enoate
• 别名: Methyl (2Z)-3-(3-bromo-1H-1,2,4-triazol-5-yl)acrylate; (Z)-methyl 3-(5-bromo-1H-1,2,4-triazol-3-yl)acrylate

登记号

• PubChem SID: 162104297
• PubChem CID: 71300033

理论计算性质

• Acid pKa: 7.45045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.199158
• LogD (pH = 7.4): 1.9380645
• Log P: 2.2038624
• 摩尔折射率: 47.9011 cm^3
• 极化性: 17.434303 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT