(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine

C24H17F3N6O — CID 58190597

About (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine

(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine (PubChem CID 58190597) has the molecular formula C24H17F3N6O and a molecular weight of 462.44 g/mol. Its IUPAC name is (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine.

Molecular Properties

• Compound Name: (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine
• PubChem CID: 58190597
• Molecular Formula: C24H17F3N6O
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.14
• IUPAC Name: (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine
• SMILES: C/C(=N\Oc1cccc(C(F)(F)F)c1)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
• InChI: InChI=1S/C24H17F3N6O/c1-15(32-34-19-6-2-5-18(14-19)24(25,26)27)20-9-10-22-29-30-23(33(22)31-20)13-16-7-8-21-17(12-16)4-3-11-28-21/h2-12,14H,13H2,1H3/b32-15+
• InChIKey: XMDXMSIFYNXOCK-VWJSQJICSA-N
• XLogP: 5.09
• TPSA: 77.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine?

The IUPAC name of (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine (CID 58190597) is (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine.

What is the SMILES notation for (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine?

The canonical SMILES for (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine is C/C(=N\Oc1cccc(C(F)(F)F)c1)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1.

What is the InChIKey of (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine?

The InChIKey is XMDXMSIFYNXOCK-VWJSQJICSA-N. The full InChI is InChI=1S/C24H17F3N6O/c1-15(32-34-19-6-2-5-18(14-19)24(25,26)27)20-9-10-22-29-30-23(33(22)31-20)13-16-7-8-21-17(12-16)4-3-11-28-21/h2-12,14H,13H2,1H3/b32-15+.

What are the key properties of (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine?

(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine has a molecular weight of 462.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine is sourced from PubChem (CID 58190597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).