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

C22H21N5O2S — CID 53082756

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

N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53082756) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
• PubChem CID: 53082756
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)c1
• InChI: InChI=1S/C22H21N5O2S/c1-13(2)20-25-26-21-22(24-17-9-4-5-10-18(17)27(20)21)30-12-19(29)23-16-8-6-7-15(11-16)14(3)28/h4-11,13H,12H2,1-3H3,(H,23,29)
• InChIKey: ILVJOYAKLPEHPC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53082756) is N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nc3ccccc3n3c(C(C)C)nnc23)c1.

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

The InChIKey is ILVJOYAKLPEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)20-25-26-21-22(24-17-9-4-5-10-18(17)27(20)21)30-12-19(29)23-16-8-6-7-15(11-16)14(3)28/h4-11,13H,12H2,1-3H3,(H,23,29).

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

N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53082756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).