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

• ChemBase ID: 31798
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: n12c(c(c(nc1ncn2)CCC)N)O
• Canonical SMILES: CCCc1nc2ncnn2c(c1N)O
• InChI: InChI=1S/C8H11N5O/c1-2-3-5-6(9)7(14)13-8(12-5)10-4-11-13/h4,14H,2-3,9H2,1H3
• InChIKey: UOEWDTZFHXWDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09221972
• PubChem SID: 160995105
• PubChem CID: 41258119

CALCULATED PROPERTIES

• Acid pKa: 9.188758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44573176
• LogD (pH = 7.4): 0.43892223
• Log P: 0.445827
• Molar Refractivity: 63.3589 cm^3
• Polarizability: 18.77127 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false