2-ethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

• ChemBase ID: 61192
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: n12c(nc(n1)CC)ncnc2N
• Canonical SMILES: CCc1nn2c(n1)ncnc2N
• InChI: InChI=1S/C6H8N6/c1-2-4-10-6-9-3-8-5(7)12(6)11-4/h3H,2H2,1H3,(H2,7,8,9,10,11)
• InChIKey: ZFOLTTPVKKDIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• IUPAC Traditional name: 2-ethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• Synonyms: 2-Ethyl[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

Database IDs

• MDL Number: MFCD13811764
• PubChem SID: 162026933
• PubChem CID: 12666258

CALCULATED PROPERTIES

• Acid pKa: 19.573784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7317756
• LogD (pH = 7.4): 0.7320843
• Log P: 0.7320882
• Molar Refractivity: 56.204 cm^3
• Polarizability: 15.451168 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false