6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine

• ChemBase ID: 310051
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: n12c(ncc(c1)Br)nnc2
• Canonical SMILES: Brc1cnc2n(c1)cnn2
• InChI: InChI=1S/C5H3BrN4/c6-4-1-7-5-9-8-3-10(5)2-4/h1-3H
• InChIKey: HAYLPNXOVCMIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[4,3-a]pyrimidine
• Synonyms: 6-bromo[1,2,4]triazolo[4,3-a]pyrimidine

Database IDs

• CAS Number: 1019023-12-1
• MDL Number: MFCD09994391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38449672
• LogD (pH = 7.4): -0.3844053
• Log P: -0.38440412
• Molar Refractivity: 42.6286 cm^3
• Polarizability: 14.586148 Å^3
• Polar Surface Area: 43.08 Å^2