1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone

C22H29N5O4 — CID 140561144

About 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone

1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone (PubChem CID 140561144) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone
• PubChem CID: 140561144
• Molecular Formula: C22H29N5O4
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.22
• IUPAC Name: 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone
• SMILES: [H]/N=c1\n(CC(=O)c2cc(OC)cc(C(C)(C)C)c2C)nc2ccc(OCCOC)nn12
• InChI: InChI=1S/C22H29N5O4/c1-14-16(11-15(30-6)12-17(14)22(2,3)4)18(28)13-26-21(23)27-19(24-26)7-8-20(25-27)31-10-9-29-5/h7-8,11-12,23H,9-10,13H2,1-6H3/b23-21+
• InChIKey: WRIOBIWZCUGJCZ-XTQSDGFTSA-N
• XLogP: 2.53
• TPSA: 103.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

The IUPAC name of 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone (CID 140561144) is 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone.

What is the SMILES notation for 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

The canonical SMILES for 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone is [H]/N=c1\n(CC(=O)c2cc(OC)cc(C(C)(C)C)c2C)nc2ccc(OCCOC)nn12.

What is the InChIKey of 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

The InChIKey is WRIOBIWZCUGJCZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14-16(11-15(30-6)12-17(14)22(2,3)4)18(28)13-26-21(23)27-19(24-26)7-8-20(25-27)31-10-9-29-5/h7-8,11-12,23H,9-10,13H2,1-6H3/b23-21+.

What are the key properties of 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-5-methoxy-2-methylphenyl)-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone is sourced from PubChem (CID 140561144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).