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

• ChemBase ID: 178888
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: c1ccc2c(c1)c1n(nc2)cnn1
• Canonical SMILES: c1ccc2c(c1)c1nncn1nc2
• InChI: InChI=1S/C9H6N4/c1-2-4-8-7(3-1)5-11-13-6-10-12-9(8)13/h1-6H
• InChIKey: JVJPJKLSGUJUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[3,4-a]phthalazine
• IUPAC Traditional name: [1,2,4]triazolo[3,4-a]phthalazine
• Synonyms: 1,2,4-Triazolo[3,4-a]phthalazine; NSC 116341; s-Triazolo[3,4-α]phthalazine

Database IDs

• CAS Number: 234-80-0
• PubChem SID: 164234798
• PubChem CID: 97337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6819849
• LogD (pH = 7.4): 0.68199754
• Log P: 0.6819977
• Molar Refractivity: 60.44 cm^3
• Polarizability: 19.038706 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 195-196°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T767500

An impurity of the drug Hydralazine (H716531).

REFERENCES

• Ludden, T., et al.: J. Pharm. Sci., 77, 1026 (1988)
• Kai, M., et al.: Chem. Pharm. Bull., 36, 3604 (1988)
• Imamura, Y., et al.: Life Sci., 74, 29 (1988)