4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C24H21F3N6O3S — CID 18562956

About 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562956) has the molecular formula C24H21F3N6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 18562956
• Molecular Formula: C24H21F3N6O3S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C(F)(F)F)c4)nn23)cc1
• InChI: InChI=1S/C24H21F3N6O3S/c1-36-18-7-5-15(6-8-18)23(35)28-12-11-20-31-30-19-9-10-22(32-33(19)20)37-14-21(34)29-17-4-2-3-16(13-17)24(25,26)27/h2-10,13H,11-12,14H2,1H3,(H,28,35)(H,29,34)
• InChIKey: BTERUKSPTXMHOG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562956) is 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc(C(F)(F)F)c4)nn23)cc1.

What is the InChIKey of 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The InChIKey is BTERUKSPTXMHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S/c1-36-18-7-5-15(6-8-18)23(35)28-12-11-20-31-30-19-9-10-22(32-33(19)20)37-14-21(34)29-17-4-2-3-16(13-17)24(25,26)27/h2-10,13H,11-12,14H2,1H3,(H,28,35)(H,29,34).

What are the key properties of 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 530.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).