diethyl-4H-1,2,4-triazol-4-amine

• ChemBase ID: 55958
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1CC)CC)N
• Canonical SMILES: CCc1nnc(n1N)CC
• InChI: InChI=1S/C6H12N4/c1-3-5-8-9-6(4-2)10(5)7/h3-4,7H2,1-2H3
• InChIKey: PLSFAHFBTFAYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6285-28-5
• MDL Number: MFCD01328387
• PubChem SID: 162060721
• PubChem CID: 221248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42471212
• LogD (pH = 7.4): -0.42408177
• Log P: -0.42407373
• Molar Refractivity: 43.259 cm^3
• Polarizability: 14.619029 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false