2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

C20H16Cl3N5O4S — CID 121059266

About 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 121059266) has the molecular formula C20H16Cl3N5O4S and a molecular weight of 528.81 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
• PubChem CID: 121059266
• Molecular Formula: C20H16Cl3N5O4S
• Molecular Weight: 528.81 g/mol
• Exact Mass: 527.00
• IUPAC Name: 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
• SMILES: COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)nn23)cc1
• InChI: InChI=1S/C20H16Cl3N5O4S/c1-31-13-4-2-12(3-5-13)20-26-25-18-6-7-19(27-28(18)20)32-9-8-24-33(29,30)17-11-15(22)14(21)10-16(17)23/h2-7,10-11,24H,8-9H2,1H3
• InChIKey: CQMAUWCKNFKUFI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.81
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?

The IUPAC name of 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (CID 121059266) is 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?

The canonical SMILES for 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)nn23)cc1.

What is the InChIKey of 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?

The InChIKey is CQMAUWCKNFKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O4S/c1-31-13-4-2-12(3-5-13)20-26-25-18-6-7-19(27-28(18)20)32-9-8-24-33(29,30)17-11-15(22)14(21)10-16(17)23/h2-7,10-11,24H,8-9H2,1H3.

What are the key properties of 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?

2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 528.81 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-trichloro-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 121059266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).