3-bromo-[1,2,4]triazolo[3,4-a]phthalazine

• ChemBase ID: 162919
• Molecular Formular: C9H5BrN4
• Molecular Mass: 249.0668
• Monoisotopic Mass: 247.96975818
• SMILES: c1c2c(ccc1)cnn1c(nnc21)Br
• Canonical SMILES: Brc1nnc2n1ncc1c2cccc1
• InChI: InChI=1S/C9H5BrN4/c10-9-13-12-8-7-4-2-1-3-6(7)5-11-14(8)9/h1-5H
• InChIKey: RPIFZODYUJCSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-[1,2,4]triazolo[3,4-a]phthalazine
• IUPAC Traditional name: 3-bromo-[1,2,4]triazolo[3,4-a]phthalazine
• Synonyms: 3-Bromo-1,2,4-triazolo[3,4-a]phthalazine; 3-Bromo-s-triazolo[3,4-a]phthalazine

Database IDs

• CAS Number: 21537-95-1
• PubChem SID: 162257054
• PubChem CID: 29975068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7460638
• LogD (pH = 7.4): 1.7460648
• Log P: 1.7460648
• Molar Refractivity: 68.0648 cm^3
• Polarizability: 21.910746 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 206-208°C