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

• ChemBase ID: 310189
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: n12c(nnc1C)ncc(c2)Br
• Canonical SMILES: Brc1cnc2n(c1)c(C)nn2
• InChI: InChI=1S/C6H5BrN4/c1-4-9-10-6-8-2-5(7)3-11(4)6/h2-3H,1H3
• InChIKey: IDUOFFYKXUXWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2616417
• LogD (pH = 7.4): -0.2613432
• Log P: -0.2613394
• Molar Refractivity: 47.0693 cm^3
• Polarizability: 16.302147 Å^3
• Polar Surface Area: 43.08 Å^2