2-amino-5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 312237
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: n12c(nc(n2)N)nc(c(c1O)CCC)C
• Canonical SMILES: CCCc1c(C)nc2n(c1O)nc(n2)N
• InChI: InChI=1S/C9H13N5O/c1-3-4-6-5(2)11-9-12-8(10)13-14(9)7(6)15/h15H,3-4H2,1-2H3,(H2,10,13)
• InChIKey: FKDQECMPTZNIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-amino-5-methyl-6-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-amino-5-methyl-6-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Database IDs

• CAS Number: 915921-28-7
• MDL Number: MFCD08691865

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3818794
• LogD (pH = 7.4): 1.3689715
• Log P: 1.3820672
• Molar Refractivity: 68.3202 cm^3
• Polarizability: 20.521524 Å^3
• Polar Surface Area: 89.33 Å^2