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

• ChemBase ID: 61008
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: n12c(nc(n1)C)ncnc2N
• Canonical SMILES: Cc1nn2c(n1)ncnc2N
• InChI: InChI=1S/C5H6N6/c1-3-9-5-8-2-7-4(6)11(5)10-3/h2H,1H3,(H2,6,7,8,9,10)
• InChIKey: ACHFKTLOIJKHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28610-00-6
• MDL Number: MFCD10476961
• PubChem SID: 162026749
• PubChem CID: 12666257

CALCULATED PROPERTIES

• Acid pKa: 19.590996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08279991
• LogD (pH = 7.4): 0.08311431
• Log P: 0.08311832
• Molar Refractivity: 51.5771 cm^3
• Polarizability: 13.632629 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false