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

• ChemBase ID: 179942
• Molecular Formular: C12H7BrClFN4
• Molecular Mass: 341.5661832
• Monoisotopic Mass: 339.95266414
• SMILES: Clc1c(Br)c2nc(c3ccccc3F)nn2c(C)n1
• Canonical SMILES: Fc1ccccc1c1nn2c(n1)c(Br)c(nc2C)Cl
• InChI: InChI=1S/C12H7BrClFN4/c1-6-16-10(14)9(13)12-17-11(18-19(6)12)7-4-2-3-5-8(7)15/h2-5H,1H3
• InChIKey: SNBCMYBHLGRREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235852
• PubChem CID: 71753073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.44161
• LogD (pH = 7.4): 4.441613
• Log P: 4.441613
• Molar Refractivity: 96.5048 cm^3
• Polarizability: 28.16638 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true