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

• ChemBase ID: 179930
• Molecular Formular: C12H7Cl2FN4
• Molecular Mass: 297.1151832
• Monoisotopic Mass: 296.00317982
• SMILES: Clc1cc2nc(c3c(F)cc(Cl)cc3)nn2c(C)n1
• Canonical SMILES: Clc1ccc(c(c1)F)c1nc2n(n1)c(C)nc(c2)Cl
• InChI: InChI=1S/C12H7Cl2FN4/c1-6-16-10(14)5-11-17-12(18-19(6)11)8-3-2-7(13)4-9(8)15/h2-5H,1H3
• InChIKey: NNEMXMMOFILYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235840
• PubChem CID: 71753061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.234035
• LogD (pH = 7.4): 4.2340555
• Log P: 4.2340555
• Molar Refractivity: 93.6868 cm^3
• Polarizability: 27.140125 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true