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

C23H16BrN5OS — CID 53082811

IUPACN-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2n2c(-c3ccccc3)nnc12)Nc1ccc(Br)cc1
InChIInChI=1S/C23H16BrN5OS/c24-16-10-12-17(13-11-16)25-20(30)14-31-23-22-28-27-21(15-6-2-1-3-7-15)29(22)19-9-5-4-8-18(19)26-23/h1-13H,14H2,(H,25,30)
InChIKeyJMCGPCVRAVCGED-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.44
Rot. Bonds5

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

N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (PubChem CID 53082811) has the molecular formula C23H16BrN5OS and a molecular weight of 490.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
PubChem CID53082811
Molecular FormulaC23H16BrN5OS
Molecular Weight490.39 g/mol
Exact Mass489.03
IUPAC NameN-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccccc2n2c(-c3ccccc3)nnc12)Nc1ccc(Br)cc1
InChIInChI=1S/C23H16BrN5OS/c24-16-10-12-17(13-11-16)25-20(30)14-31-23-22-28-27-21(15-6-2-1-3-7-15)29(22)19-9-5-4-8-18(19)26-23/h1-13H,14H2,(H,25,30)
InChIKeyJMCGPCVRAVCGED-UHFFFAOYSA-N
XLogP5.44
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082809
N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082823
N-(4-bromophenyl)-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide
CID 53082592
N-(5-fluoro-2-methylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082831
N-(4-acetylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53043286
N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53082869
N-(4-cyanophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082662
N-(2-ethoxyphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53028785
N-(4-methoxyphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028769
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
methyl 3-[[2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 53082892
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide (CID 53082811) is N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is O=C(CSc1nc2ccccc2n2c(-c3ccccc3)nnc12)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
The InChIKey is JMCGPCVRAVCGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5OS/c24-16-10-12-17(13-11-16)25-20(30)14-31-23-22-28-27-21(15-6-2-1-3-7-15)29(22)19-9-5-4-8-18(19)26-23/h1-13H,14H2,(H,25,30).
What are the key properties of N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide has a molecular weight of 490.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53082811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).