1-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine

• ChemBase ID: 114386
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n12nc(N3CCNCC3)ccc2nnc1Cc1sccc1
• Canonical SMILES: N1CCN(CC1)c1ccc2n(n1)c(nn2)Cc1cccs1
• InChI: InChI=1S/C14H16N6S/c1-2-11(21-9-1)10-14-17-16-12-3-4-13(18-20(12)14)19-7-5-15-6-8-19/h1-4,9,15H,5-8,10H2
• InChIKey: IXPQIIWMFSTVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine
• IUPAC Traditional name: 1-[3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine
• Synonyms: 6-piperazin-1-yl-3-(2-thienylmethyl)[1,2,4]triazolo[4,3-b]pyridazine

Database IDs

• MDL Number: MFCD16652740
• PubChem SID: 162099178
• PubChem CID: 45496239

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2104768
• LogD (pH = 7.4): 0.37631035
• Log P: 1.7293799
• Molar Refractivity: 95.5398 cm^3
• Polarizability: 30.840439 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.816

Product Information

• Purity: 95+%