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

• ChemBase ID: 798696
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: n1(ncnc1)CC
• Canonical SMILES: CCn1cncn1
• InChI: InChI=1S/C4H7N3/c1-2-7-4-5-3-6-7/h3-4H,2H2,1H3
• InChIKey: FEOIYPLRWRCSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16778-70-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07114774
• LogD (pH = 7.4): 0.07139108
• Log P: 0.07139419
• Molar Refractivity: 38.8841 cm^3
• Polarizability: 9.871594 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%