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

C27H22N6O3 — CID 53028522

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

N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (PubChem CID 53028522) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• PubChem CID: 53028522
• Molecular Formula: C27H22N6O3
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.18
• IUPAC Name: N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• SMILES: CC(C)c1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)cc1
• InChI: InChI=1S/C27H22N6O3/c1-17(2)19-10-12-21(13-11-19)36-26-25-31-32(16-24(34)29-20-7-5-6-18(14-20)15-28)27(35)33(25)23-9-4-3-8-22(23)30-26/h3-14,17H,16H2,1-2H3,(H,29,34)
• InChIKey: PLIMSQPWUHDBPR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (CID 53028522) is N-(3-cyanophenyl)-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-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide?

The canonical SMILES for N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is CC(C)c1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cccc(C#N)c4)nc23)cc1.

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

The InChIKey is PLIMSQPWUHDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-17(2)19-10-12-21(13-11-19)36-26-25-31-32(16-24(34)29-20-7-5-6-18(14-20)15-28)27(35)33(25)23-9-4-3-8-22(23)30-26/h3-14,17H,16H2,1-2H3,(H,29,34).

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

N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide has a molecular weight of 478.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-2-[1-oxo-4-(4-propan-2-ylphenoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 53028522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).