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

• ChemBase ID: 255060
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: c12n(cc(cn2)Br)ncn1
• Canonical SMILES: Brc1cn2ncnc2nc1
• InChI: InChI=1S/C5H3BrN4/c6-4-1-7-5-8-3-9-10(5)2-4/h1-3H
• InChIKey: VEPBELSFCORKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 6-bromo[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 89167-24-8
• MDL Number: MFCD09971401
• PubChem SID: 164310970
• PubChem CID: 15866980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9813043
• LogD (pH = 7.4): 0.9813052
• Log P: 0.98130524
• Molar Refractivity: 51.2277 cm^3
• Polarizability: 14.574173 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.764

Product Information

• Purity: 95%