1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone

C20H15N5O4S — CID 16821206

About 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone (PubChem CID 16821206) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
• PubChem CID: 16821206
• Molecular Formula: C20H15N5O4S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.08
• IUPAC Name: 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(C(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)cc1
• InChI: InChI=1S/C20H15N5O4S/c1-29-16-7-5-13(6-8-16)18(26)12-30-20-22-21-19-10-9-17(23-24(19)20)14-3-2-4-15(11-14)25(27)28/h2-11H,12H2,1H3
• InChIKey: DJTPAZHFEARICQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 112.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone (CID 16821206) is 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?

The InChIKey is DJTPAZHFEARICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c1-29-16-7-5-13(6-8-16)18(26)12-30-20-22-21-19-10-9-17(23-24(19)20)14-3-2-4-15(11-14)25(27)28/h2-11H,12H2,1H3.

What are the key properties of 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone?

1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone has a molecular weight of 421.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).