3-ethyl-1H-1,2,4-triazole

• ChemBase ID: 57519
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: [nH]1nc(nc1)CC
• Canonical SMILES: CCc1n[nH]cn1
• InChI: InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)
• InChIKey: JDIPHBYZUMQFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7411-16-7
• MDL Number: MFCD13188563
• PubChem SID: 162062282
• PubChem CID: 23891

CALCULATED PROPERTIES

• Acid pKa: 12.061412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7683898
• LogD (pH = 7.4): 0.7675799
• Log P: 0.7686761
• Molar Refractivity: 28.1708 cm^3
• Polarizability: 9.872552 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false