2-amino-5-propyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 268348
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: n12c([nH]c(n1)N)nc(cc2=O)CCC
• Canonical SMILES: CCCc1cc(=O)n2c(n1)[nH]c(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-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5-propyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5-propyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD08691958
• PubChem SID: 164324258
• PubChem CID: 3670101

CALCULATED PROPERTIES

• Acid pKa: 9.932359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60323787
• LogD (pH = 7.4): 0.60220236
• Log P: 0.60336417
• Molar Refractivity: 51.7923 cm^3
• Polarizability: 18.767035 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.981

Product Information

• Purity: 95%