2-amino-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 312287
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: n12c(nc(n2)N)[nH]c(c(c1=O)C)C
• Canonical SMILES: Nc1nc2n(n1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C7H9N5O/c1-3-4(2)9-7-10-6(8)11-12(7)5(3)13/h1-2H3,(H3,8,9,10,11)
• InChIKey: VFXLDXXGTGVXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6-dimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5,6-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• CAS Number: 879034-73-8
• MDL Number: MFCD20503043

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4614848
• LogD (pH = 7.4): 0.46114224
• Log P: 0.46148917
• Molar Refractivity: 51.0436 cm^3
• Polarizability: 16.900982 Å^3
• Polar Surface Area: 85.83 Å^2