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

• ChemBase ID: 18020
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1c(nn(c1)CC)N
• Canonical SMILES: CCn1cnc(n1)N
• InChI: InChI=1S/C4H8N4/c1-2-8-3-6-4(5)7-8/h3H,2H2,1H3,(H2,5,7)
• InChIKey: IBUMUBQOWFBTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42786-04-9
• MDL Number: MFCD08059726
• PubChem SID: 160981327
• PubChem CID: 142619

CALCULATED PROPERTIES

• Acid pKa: 15.38238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07898837
• LogD (pH = 7.4): -0.07874881
• Log P: -0.078745745
• Molar Refractivity: 43.5305 cm^3
• Polarizability: 11.026149 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false