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

C24H16N6O2S — CID 46329698

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

N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (PubChem CID 46329698) has the molecular formula C24H16N6O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
• PubChem CID: 46329698
• Molecular Formula: C24H16N6O2S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.11
• IUPAC Name: N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
• SMILES: N#Cc1cccc(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)c1
• InChI: InChI=1S/C24H16N6O2S/c25-14-16-7-6-8-17(13-16)26-21(31)15-29-24(32)30-20-12-5-4-11-19(20)27-23(22(30)28-29)33-18-9-2-1-3-10-18/h1-13H,15H2,(H,26,31)
• InChIKey: CLHHFFYVVCQEHZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 105.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	3.71
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-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide?

The IUPAC name of N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide (CID 46329698) is N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide.

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

The canonical SMILES for N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is N#Cc1cccc(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)c1.

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

The InChIKey is CLHHFFYVVCQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6O2S/c25-14-16-7-6-8-17(13-16)26-21(31)15-29-24(32)30-20-12-5-4-11-19(20)27-23(22(30)28-29)33-18-9-2-1-3-10-18/h1-13H,15H2,(H,26,31).

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

N-(3-cyanophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide has a molecular weight of 452.50 g/mol, XLogP of 3.71, 5 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-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide is sourced from PubChem (CID 46329698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).