7-ethoxy-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179935
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: Cc1nc(OCC)cc2nc(c3ccccc3)nn12
• Canonical SMILES: CCOc1cc2nc(nn2c(n1)C)c1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-3-19-13-9-12-16-14(11-7-5-4-6-8-11)17-18(12)10(2)15-13/h4-9H,3H2,1-2H3
• InChIKey: PGCJNQYJUYZWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 7-ethoxy-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235845
• PubChem CID: 71753066

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.44536
• LogD (pH = 7.4): 3.4453838
• Log P: 3.445384
• Molar Refractivity: 94.3248 cm^3
• Polarizability: 27.904165 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true