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

• ChemBase ID: 267942
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: n12c([nH]c(n1)N)nc(cc2=O)C
• Canonical SMILES: Cc1cc(=O)n2c(n1)[nH]c(n2)N
• InChI: InChI=1S/C6H7N5O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2H,1H3,(H3,7,8,9,10)
• InChIKey: PQJWDADCCRTLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5-methyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD00227182
• PubChem SID: 164323852
• PubChem CID: 350273

CALCULATED PROPERTIES

• Acid pKa: 9.939633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36387873
• LogD (pH = 7.4): -0.36486977
• Log P: -0.36372685
• Molar Refractivity: 42.6673 cm^3
• Polarizability: 15.123397 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 367 - 369°C
• Hydrophobicity(logP): -2.039

Product Information

• Purity: 95%