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

• ChemBase ID: 114385
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n12c(nnc2ccc(n1)N1CCNCC1)c1occc1
• Canonical SMILES: N1CCN(CC1)c1ccc2n(n1)c(nn2)c1ccco1
• InChI: InChI=1S/C13H14N6O/c1-2-10(20-9-1)13-16-15-11-3-4-12(17-19(11)13)18-7-5-14-6-8-18/h1-4,9,14H,5-8H2
• InChIKey: WQQGWQOFYZJANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652739
• PubChem SID: 162099517
• PubChem CID: 45496238

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9947462
• LogD (pH = 7.4): -0.40727556
• Log P: 0.9441109
• Molar Refractivity: 96.9798 cm^3
• Polarizability: 27.976217 Å^3
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.087

Product Information

• Purity: 95+%