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

• ChemBase ID: 306904
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c(n(nc1)CC)N
• Canonical SMILES: CCn1ncnc1N
• InChI: InChI=1S/C4H8N4/c1-2-8-4(5)6-3-7-8/h3H,2H2,1H3,(H2,5,6,7)
• InChIKey: SXRAEXLYRRHOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-ethyl-1,2,4-triazol-3-amine
• Synonyms: 1-ethyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 58661-94-2
• MDL Number: MFCD09055263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12232295
• LogD (pH = 7.4): -0.07393703
• Log P: -0.073281765
• Molar Refractivity: 43.0578 cm^3
• Polarizability: 11.02678 Å^3
• Polar Surface Area: 56.73 Å^2