7-ethenyl-2-(2-fluorophenyl)-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179918
• Molecular Formular: C19H13FN4
• Molecular Mass: 316.3317232
• Monoisotopic Mass: 316.11242466
• SMILES: Fc1ccccc1c1nn2c(cc(C=C)nc2c2ccccc2)n1
• Canonical SMILES: C=Cc1cc2nc(nn2c(n1)c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C19H13FN4/c1-2-14-12-17-22-18(15-10-6-7-11-16(15)20)23-24(17)19(21-14)13-8-4-3-5-9-13/h2-12H,1H2
• InChIKey: AQGJMDIQEMVFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235828
• PubChem CID: 71753050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.756062
• LogD (pH = 7.4): 5.7560916
• Log P: 5.756092
• Molar Refractivity: 122.916 cm^3
• Polarizability: 35.23208 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false