2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

C₂₄H₂₄FN₅O₄ — CID 121059420

About 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide

2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (PubChem CID 121059420) has the molecular formula C₂₄H₂₄FN₅O₄ and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
• PubChem CID: 121059420
• Molecular Formula: C₂₄H₂₄FN₅O₄
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.18
• IUPAC Name: 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide
• SMILES: CCOc1cccc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1
• InChI: InChI=1S/C24H24FN5O4/c1-3-32-19-5-4-6-20(15-19)34-16(2)24(31)26-13-14-33-22-12-11-21-27-28-23(30(21)29-22)17-7-9-18(25)10-8-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,26,31)
• InChIKey: XGAOCFCJRVUIMP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?

The IUPAC name of 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide (CID 121059420) is 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide.

What is the SMILES notation for 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?

The canonical SMILES for 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is CCOc1cccc(OC(C)C(=O)NCCOc2ccc3nnc(-c4ccc(F)cc4)n3n2)c1.

What is the InChIKey of 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?

The InChIKey is XGAOCFCJRVUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-3-32-19-5-4-6-20(15-19)34-16(2)24(31)26-13-14-33-22-12-11-21-27-28-23(30(21)29-22)17-7-9-18(25)10-8-17/h4-12,15-16H,3,13-14H2,1-2H3,(H,26,31).

What are the key properties of 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide?

2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide has a molecular weight of 465.49 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxyphenoxy)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]propanamide is sourced from PubChem (CID 121059420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121059420 — identifiers, structure, computed properties (public domain)

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