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

• ChemBase ID: 179937
• Molecular Formular: C12H6BrCl3N4
• Molecular Mass: 392.46584
• Monoisotopic Mass: 389.88414125
• SMILES: Clc1c(Br)c2nc(c3ccc(Cl)cc3Cl)nn2c(C)n1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc2n(n1)c(C)nc(c2Br)Cl
• InChI: InChI=1S/C12H6BrCl3N4/c1-5-17-10(16)9(13)12-18-11(19-20(5)12)7-3-2-6(14)4-8(7)15/h2-4H,1H3
• InChIKey: GNGAIHLOBXQSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235847
• PubChem CID: 71753068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4230146
• LogD (pH = 7.4): 5.423019
• Log P: 5.423019
• Molar Refractivity: 105.898 cm^3
• Polarizability: 32.30039 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false