2-amino-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 11110
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: n12c(nc(n1)N)[nH]c(cc2=O)C
• Canonical SMILES: Nc1nn2c(n1)[nH]c(cc2=O)C
• InChI: InChI=1S/C6H7N5O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2H,1H3,(H3,7,8,9,10)
• InChIKey: PQJWDADCCRTLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one; 2-Amino-5-methyl-4H-[1,2,4]triazolo[1,5-a]-pyrimidin-7-one

Database IDs

• CAS Number: 72436-99-8
• MDL Number: MFCD00227182
• PubChem SID: 160974417
• PubChem CID: 350273

CALCULATED PROPERTIES

• Acid pKa: 10.570103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.065935165
• LogD (pH = 7.4): 0.06565985
• Log P: 0.065938674
• Molar Refractivity: 46.6865 cm^3
• Polarizability: 15.08184 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false