2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide

C24H19N5O3S — CID 50785881

IUPAC2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide
SMILESCOc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4)nc23)c1
InChIInChI=1S/C24H19N5O3S/c1-32-17-10-7-11-18(14-17)33-23-22-27-28(15-21(30)25-16-8-3-2-4-9-16)24(31)29(22)20-13-6-5-12-19(20)26-23/h2-14H,15H2,1H3,(H,25,30)
InChIKeyWJPILUDTMXFZNN-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide

2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide (PubChem CID 50785881) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide
PubChem CID50785881
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide
SMILESCOc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4)nc23)c1
InChIInChI=1S/C24H19N5O3S/c1-32-17-10-7-11-18(14-17)33-23-22-27-28(15-21(30)25-16-8-3-2-4-9-16)24(31)29(22)20-13-6-5-12-19(20)26-23/h2-14H,15H2,1H3,(H,25,30)
InChIKeyWJPILUDTMXFZNN-UHFFFAOYSA-N
XLogP3.84
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide (CID 50785881) is 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide is COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4)nc23)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide?
The InChIKey is WJPILUDTMXFZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-32-17-10-7-11-18(14-17)33-23-22-27-28(15-21(30)25-16-8-3-2-4-9-16)24(31)29(22)20-13-6-5-12-19(20)26-23/h2-14H,15H2,1H3,(H,25,30).
What are the key properties of 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide?
2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide has a molecular weight of 457.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)sulfanyl-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-phenylacetamide is sourced from PubChem (CID 50785881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).