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

• ChemBase ID: 174370
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c12c(cccc1)cnn1c2nnc1C
• Canonical SMILES: Cc1nnc2n1ncc1c2cccc1
• InChI: InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3
• InChIKey: HAADZFBBHXCGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
• IUPAC Traditional name: 3-methyltriazolophthalazine
• Synonyms: 3-Methyl-s-triazolo[3,4-a]phthalazine; 3-Methyltriazolo[3,4-a]phthalazine; MTP; NSC 116346; 3-Methyl-1,2,4-triazolo[3,4-a]phthalazine

Database IDs

• CAS Number: 20062-41-3
• PubChem SID: 164230280
• PubChem CID: 97339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8049984
• LogD (pH = 7.4): 0.80506164
• Log P: 0.8050625
• Molar Refractivity: 64.8807 cm^3
• Polarizability: 20.801968 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 168-170°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M330777

3-Methyl-1,2,4-triazolo[3,4-a]phthalazine (MTP) is a metabolite of Hydralazine (HP) (H716531) produced by rat liver microsomes.

REFERENCES

• Zimmer, H., et al.: Pharmazie, 37(6)
• 451 (6)
• LaCagnin, L.B., et al.: Drug Metab. Dispos., 14, 549 (6)