8-bromo-7-chloro-2-(2-chlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179923
• Molecular Formular: C11H5BrCl2N4
• Molecular Mass: 343.9942
• Monoisotopic Mass: 341.90746354
• SMILES: Clc1ccccc1c1nn2c(c(Br)c(Cl)nc2)n1
• Canonical SMILES: Clc1ccccc1c1nn2c(n1)c(Br)c(nc2)Cl
• InChI: InChI=1S/C11H5BrCl2N4/c12-8-9(14)15-5-18-11(8)16-10(17-18)6-3-1-2-4-7(6)13/h1-5H
• InChIKey: WXIGFOWNEAASSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-chloro-2-(2-chlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 8-bromo-7-chloro-2-(2-chlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235833
• PubChem CID: 71741677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6209607
• LogD (pH = 7.4): 4.6209645
• Log P: 4.6209645
• Molar Refractivity: 96.6525 cm^3
• Polarizability: 28.583298 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true