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

• ChemBase ID: 312543
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: n12c(nc(n1)N)[nH]c(cc2=O)CCC
• Canonical SMILES: CCCc1cc(=O)n2c([nH]1)nc(n2)N
• InChI: InChI=1S/C8H11N5O/c1-2-3-5-4-6(14)13-8(10-5)11-7(9)12-13/h4H,2-3H2,1H3,(H3,9,10,11,12)
• InChIKey: GBPHKZAUMLUTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 891035-96-4
• MDL Number: MFCD20503052

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.033026
• LogD (pH = 7.4): 1.0327332
• Log P: 1.0330298
• Molar Refractivity: 55.8115 cm^3
• Polarizability: 18.724518 Å^3
• Polar Surface Area: 85.83 Å^2