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

• ChemBase ID: 113515
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: n12c(nc(n2)N)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)N
• InChI: InChI=1S/C6H7N5O/c1-3-2-4(12)11-6(8-3)9-5(7)10-11/h2,12H,1H3,(H2,7,10)
• InChIKey: YMISIYGVEADHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40775-79-9
• MDL Number: MFCD00460137
• PubChem SID: 162097937
• PubChem CID: 350273

CALCULATED PROPERTIES

• Log P: -0.020491485
• Molar Refractivity: 54.077 cm^3
• Polarizability: 15.125257 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.562816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.020882031
• LogD (pH = 7.4): -0.048901837

PROPERTIES

Physical Property

• Partition Coefficient: -1.134

Product Information

• Purity: 95+%