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

• ChemBase ID: 312445
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: n12c(nc(n2)N)nc(c(c1O)CC)C
• Canonical SMILES: CCc1c(C)nc2n(c1O)nc(n2)N
• InChI: InChI=1S/C8H11N5O/c1-3-5-4(2)10-8-11-7(9)12-13(8)6(5)14/h14H,3H2,1-2H3,(H2,9,12)
• InChIKey: DBLAGEVOJNPBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 392315-45-6
• MDL Number: MFCD00461179

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9373155
• LogD (pH = 7.4): 0.92476964
• Log P: 0.93749857
• Molar Refractivity: 63.7192 cm^3
• Polarizability: 18.69493 Å^3
• Polar Surface Area: 89.33 Å^2