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

• ChemBase ID: 179913
• Molecular Formular: C12H7BrCl2N4
• Molecular Mass: 358.02078
• Monoisotopic Mass: 355.9231136
• SMILES: Clc1ccccc1c1nn2c(c(Br)c(Cl)nc2C)n1
• Canonical SMILES: Clc1ccccc1c1nn2c(n1)c(Br)c(nc2C)Cl
• InChI: InChI=1S/C12H7BrCl2N4/c1-6-16-10(15)9(13)12-17-11(18-19(6)12)7-4-2-3-5-8(7)14/h2-5H,1H3
• InChIKey: SEVQGINICDYUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235823
• PubChem CID: 71753045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8588266
• LogD (pH = 7.4): 4.8588305
• Log P: 4.858831
• Molar Refractivity: 101.0932 cm^3
• Polarizability: 30.324202 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true