1-ethyl-1H-1,2,4-triazole-5-carbaldehyde

• ChemBase编号: 144147
• 分子式: C5H7N3O
• 平均质量: 125.12858
• 单一同位素质量: 125.05891186
• SMILES: CCn1c(ncn1)C=O
• Canonical SMILES: O=Cc1ncnn1CC
• InChI: InChI=1S/C5H7N3O/c1-2-8-5(3-9)6-4-7-8/h3-4H,2H2,1H3
• InChIKey: IGMKFRWHQLJAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
• IUPAC传统名: 2-ethyl-1,2,4-triazole-3-carbaldehyde
• 别名: 1-Ethyl-1H-1,2,4-triazole-5-carbaldehyde; 1-ethyl-1H-1,2,4-triazole-5-carbaldehyde

登记号

• CAS号: 675617-95-5
• MDL号: MFCD10686597
• PubChem SID: 162238364
• PubChem CID: 28064945

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4501333
• LogD (pH = 7.4): 0.4501342
• Log P: 0.4501342
• 摩尔折射率: 44.9321 cm^3
• 极化性: 11.825888 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H7N3O

详细说明

Sigma Aldrich - CBR00310

Other Notes
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