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

• ChemBase ID: 144147
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,2,4-triazole-5-carbaldehyde
• IUPAC Traditional name: 2-ethyl-1,2,4-triazole-3-carbaldehyde
• Synonyms: 1-Ethyl-1H-1,2,4-triazole-5-carbaldehyde; 1-ethyl-1H-1,2,4-triazole-5-carbaldehyde

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4501333
• LogD (pH = 7.4): 0.4501342
• Log P: 0.4501342
• Molar Refractivity: 44.9321 cm^3
• Polarizability: 11.825888 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H7N3O

DETAILS

Sigma Aldrich - CBR00310

Other Notes
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Legal Information
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