2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 254670
• Molecular Formular: C7H7BrN4
• Molecular Mass: 227.06128
• Monoisotopic Mass: 225.98540824
• SMILES: c12n(nc(n1)Br)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)Br
• InChI: InChI=1S/C7H7BrN4/c1-4-3-5(2)12-7(9-4)10-6(8)11-12/h3H,1-2H3
• InChIKey: RZBMEMUKZHCDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 2-bromo-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD00546405
• PubChem SID: 164310580
• PubChem CID: 854932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6020871
• LogD (pH = 7.4): 1.6020873
• Log P: 1.6020873
• Molar Refractivity: 61.4436 cm^3
• Polarizability: 18.119074 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%