5-ethyl-4H-1,2,4-triazol-3-amine

• ChemBase ID: 17447
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: c1([nH]c(nn1)N)CC
• Canonical SMILES: CCc1nnc([nH]1)N
• InChI: InChI=1S/C4H8N4/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H3,5,6,7,8)
• InChIKey: ZVWFWIXWMIMWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4H-1,2,4-triazol-3-amine; 3-ethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-ethyl-4H-1,2,4-triazol-3-amine; 5-ethyl-2H-1,2,4-triazol-3-amine
• Synonyms: 5-Ethyl-4H-[1,2,4]triazol-3-ylamine; 3-Ethyl-1H-1,2,4-triazol-5-amine; 3-ethyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 22819-05-2
• MDL Number: MFCD02907685; MFCD01114776
• PubChem SID: 160980754
• PubChem CID: 1714204

CALCULATED PROPERTIES

• Acid pKa: 11.663351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6500666
• LogD (pH = 7.4): 0.70472246
• Log P: 0.7056444
• Molar Refractivity: 32.3445 cm^3
• Polarizability: 11.027697 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.309

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H8N4

DETAILS

Sigma Aldrich - CBR00022

Other Notes
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Legal Information
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