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

• ChemBase ID: 179933
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: Cc1nc(C=C)cc2nc(c3ccccc3)nn12
• Canonical SMILES: C=Cc1cc2nc(nn2c(n1)C)c1ccccc1
• InChI: InChI=1S/C14H12N4/c1-3-12-9-13-16-14(11-7-5-4-6-8-11)17-18(13)10(2)15-12/h3-9H,1H2,2H3
• InChIKey: UNBCVQFTXGZSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235843
• PubChem CID: 71753064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7657194
• LogD (pH = 7.4): 3.7657812
• Log P: 3.7657819
• Molar Refractivity: 92.0387 cm^3
• Polarizability: 27.076488 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true