N-[(4-aminophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

• ChemBase ID: 120883
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n12c(nnc2)ccc(n1)NCc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CNc1ccc2n(n1)cnn2
• InChI: InChI=1S/C12H12N6/c13-10-3-1-9(2-4-10)7-14-11-5-6-12-16-15-8-18(12)17-11/h1-6,8H,7,13H2,(H,14,17)
• InChIKey: HWYUAWPLALFWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
• Synonyms: N-(4-aminobenzyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Database IDs

• PubChem SID: 162215236
• PubChem CID: 56761904

CALCULATED PROPERTIES

• Acid pKa: 17.702213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6371338
• LogD (pH = 7.4): 0.65507025
• Log P: 0.6553038
• Molar Refractivity: 83.8101 cm^3
• Polarizability: 25.226194 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true