3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide

C25H28N4O5 — CID 135872205

About 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide

3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide (PubChem CID 135872205) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
• PubChem CID: 135872205
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
• SMILES: C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C25H28N4O5/c1-3-4-15-34-21-12-10-18(17-22(21)32-2)24-27-25(31)20(28-29-24)11-13-23(30)26-14-16-33-19-8-6-5-7-9-19/h3,5-10,12,17H,1,4,11,13-16H2,2H3,(H,26,30)(H,27,29,31)
• InChIKey: NTYHNVFSXPEYJY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?

The IUPAC name of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide (CID 135872205) is 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide.

What is the SMILES notation for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?

The canonical SMILES for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide is C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1OC.

What is the InChIKey of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?

The InChIKey is NTYHNVFSXPEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-4-15-34-21-12-10-18(17-22(21)32-2)24-27-25(31)20(28-29-24)11-13-23(30)26-14-16-33-19-8-6-5-7-9-19/h3,5-10,12,17H,1,4,11,13-16H2,2H3,(H,26,30)(H,27,29,31).

What are the key properties of 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide?

3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide has a molecular weight of 464.52 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide is sourced from PubChem (CID 135872205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).