1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione

• ChemBase ID: 261174
• Molecular Formular: C9H12N6O2
• Molecular Mass: 236.23058
• Monoisotopic Mass: 236.10217365
• SMILES: c12c(nnn1C1CCNCC1)c(=O)[nH][nH]c2=O
• Canonical SMILES: O=c1[nH][nH]c(=O)c2c1n(nn2)C1CCNCC1
• InChI: InChI=1S/C9H12N6O2/c16-8-6-7(9(17)13-12-8)15(14-11-6)5-1-3-10-4-2-5/h5,10H,1-4H2,(H,12,16)(H,13,17)
• InChIKey: HMNWWEZBMJWOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione
• IUPAC Traditional name: 1-(piperidin-4-yl)-5H,6H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione
• Synonyms: 1-(piperidin-4-yl)-1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyridazine-4,7-dione

Database IDs

• MDL Number: MFCD12912808
• PubChem SID: 164317084
• PubChem CID: 45791726

CALCULATED PROPERTIES

• Acid pKa: 9.663052
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.109687
• LogD (pH = 7.4): -4.4491568
• Log P: -2.5182912
• Molar Refractivity: 69.5371 cm^3
• Polarizability: 21.335974 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.302

Product Information

• Purity: 95%