N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

C25H21N5OS — CID 53082823

About N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53082823) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
• PubChem CID: 53082823
• Molecular Formula: C25H21N5OS
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.15
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccccc3n3c(-c4ccccc4)nnc23)c(C)c1
• InChI: InChI=1S/C25H21N5OS/c1-16-12-13-19(17(2)14-16)26-22(31)15-32-25-24-29-28-23(18-8-4-3-5-9-18)30(24)21-11-7-6-10-20(21)27-25/h3-14H,15H2,1-2H3,(H,26,31)
• InChIKey: TXBNUKWTPWNVMY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53082823) is N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3n3c(-c4ccccc4)nnc23)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?

The InChIKey is TXBNUKWTPWNVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-12-13-19(17(2)14-16)26-22(31)15-32-25-24-29-28-23(18-8-4-3-5-9-18)30(24)21-11-7-6-10-20(21)27-25/h3-14H,15H2,1-2H3,(H,26,31).

What are the key properties of N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?

N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 439.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53082823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).