8-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid

• ChemBase ID: 122835
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n12c(c(cc(n1)C(=O)O)C(C)(C)C)nnc2
• Canonical SMILES: OC(=O)c1nn2cnnc2c(c1)C(C)(C)C
• InChI: InChI=1S/C10H12N4O2/c1-10(2,3)6-4-7(9(15)16)13-14-5-11-12-8(6)14/h4-5H,1-3H3,(H,15,16)
• InChIKey: HRMOKNJRTIDFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid
• IUPAC Traditional name: 8-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid
• Synonyms: 8-(tert-butyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylic acid

Database IDs

• PubChem SID: 162217188
• PubChem CID: 42481145

CALCULATED PROPERTIES

• Acid pKa: 3.3082395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9001508
• LogD (pH = 7.4): -2.1447031
• Log P: 1.1520249
• Molar Refractivity: 69.5399 cm^3
• Polarizability: 21.21902 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true