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

• ChemBase ID: 179932
• Molecular Formular: C9H10BrClN4
• Molecular Mass: 289.5595
• Monoisotopic Mass: 287.97773602
• SMILES: CC(C)c1nn2c(c(Br)c(Cl)nc2C)n1
• Canonical SMILES: CC(c1nn2c(n1)c(Br)c(nc2C)Cl)C
• InChI: InChI=1S/C9H10BrClN4/c1-4(2)8-13-9-6(10)7(11)12-5(3)15(9)14-8/h4H,1-3H3
• InChIKey: CNFJIWACXOFHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235842
• PubChem CID: 71753063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.636912
• LogD (pH = 7.4): 3.636934
• Log P: 3.6369345
• Molar Refractivity: 74.7031 cm^3
• Polarizability: 23.683659 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true