N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

C28H27N5O3 — CID 53028518

About N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (PubChem CID 53028518) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• PubChem CID: 53028518
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• SMILES: CCc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C(C)C)cc4)nc4ccccc4n3c2=O)cc1
• InChI: InChI=1S/C28H27N5O3/c1-4-19-9-13-21(14-10-19)29-25(34)17-32-28(35)33-24-8-6-5-7-23(24)30-27(26(33)31-32)36-22-15-11-20(12-16-22)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,29,34)
• InChIKey: JIXCOYIVIRFDQU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (CID 53028518) is N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

What is the SMILES notation for N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The canonical SMILES for N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is CCc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C(C)C)cc4)nc4ccccc4n3c2=O)cc1.

What is the InChIKey of N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The InChIKey is JIXCOYIVIRFDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-19-9-13-21(14-10-19)29-25(34)17-32-28(35)33-24-8-6-5-7-23(24)30-27(26(33)31-32)36-22-15-11-20(12-16-22)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,29,34).

What are the key properties of N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 53028518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).