3-hydrazinyl-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 230744
• 分子式: C4H7N5O
• 平均质量: 141.13128
• 单一同位素质量: 141.06505987
• SMILES: [nH]1c(nnc(c1=O)C)NN
• Canonical SMILES: NNc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)
• InChIKey: HPMIPGOOYMVAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydrazinyl-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 3-hydrazinyl-6-methyl-4H-1,2,4-triazin-5-one
• 别名: 3-hydrazino-6-methyl-1,2,4-triazin-5(4H)-one; 3-Hydrazino-6-methyl-4H-[1,2,4]triazin-5-one

登记号

• CAS号: 38736-23-1
• MDL号: MFCD20502474; MFCD00662639
• PubChem SID: 164286654
• PubChem CID: 1382741

理论计算性质

• Acid pKa: 10.477309
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5061848
• LogD (pH = 7.4): -1.4840279
• Log P: -1.4238863
• 摩尔折射率: 45.6677 cm^3
• 极化性: 12.713129 Å^3
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 237 - 239°C
• 疏水性(logP): -1.031

产品相关信息

• 纯度: 95%