N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

C21H20N6O3 — CID 50787740

About N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide

N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (PubChem CID 50787740) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• PubChem CID: 50787740
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide
• SMILES: CC(=O)c1ccc(NC(=O)Cn2nc3c(N(C)C)nc4ccccc4n3c2=O)cc1
• InChI: InChI=1S/C21H20N6O3/c1-13(28)14-8-10-15(11-9-14)22-18(29)12-26-21(30)27-17-7-5-4-6-16(17)23-19(25(2)3)20(27)24-26/h4-11H,12H2,1-3H3,(H,22,29)
• InChIKey: AMNANZMTPXOBPB-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide (CID 50787740) is N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide.

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

The canonical SMILES for N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is CC(=O)c1ccc(NC(=O)Cn2nc3c(N(C)C)nc4ccccc4n3c2=O)cc1.

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

The InChIKey is AMNANZMTPXOBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(28)14-8-10-15(11-9-14)22-18(29)12-26-21(30)27-17-7-5-4-6-16(17)23-19(25(2)3)20(27)24-26/h4-11H,12H2,1-3H3,(H,22,29).

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

N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[4-(dimethylamino)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide is sourced from PubChem (CID 50787740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).