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

C26H23N5OS — CID 53082869

IUPACN-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3c(SCC(=O)Nc4ccc(C)cc4C)nc4ccccc4n23)cc1
InChIInChI=1S/C26H23N5OS/c1-16-8-11-19(12-9-16)24-29-30-25-26(28-21-6-4-5-7-22(21)31(24)25)33-15-23(32)27-20-13-10-17(2)14-18(20)3/h4-14H,15H2,1-3H3,(H,27,32)
InChIKeyZRVOQVKUZAZDHK-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.60
Rot. Bonds5

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

N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide (PubChem CID 53082869) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
PubChem CID53082869
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3c(SCC(=O)Nc4ccc(C)cc4C)nc4ccccc4n23)cc1
InChIInChI=1S/C26H23N5OS/c1-16-8-11-19(12-9-16)24-29-30-25-26(28-21-6-4-5-7-22(21)31(24)25)33-15-23(32)27-20-13-10-17(2)14-18(20)3/h4-14H,15H2,1-3H3,(H,27,32)
InChIKeyZRVOQVKUZAZDHK-UHFFFAOYSA-N
XLogP5.60
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082823
N-(2-ethoxyphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide
CID 53028785
N-(5-fluoro-2-methylphenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082831
N-(2-bromophenyl)-2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082809
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-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082811
N-(2,4-dimethoxyphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082670
2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 53028752
N-(2,4-dimethylphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401674
N-(5-fluoro-2-methylphenyl)-2-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53082776
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945
N-(4-acetylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53043286

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide (CID 53082869) is N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc3c(SCC(=O)Nc4ccc(C)cc4C)nc4ccccc4n23)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide?
The InChIKey is ZRVOQVKUZAZDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-16-8-11-19(12-9-16)24-29-30-25-26(28-21-6-4-5-7-22(21)31(24)25)33-15-23(32)27-20-13-10-17(2)14-18(20)3/h4-14H,15H2,1-3H3,(H,27,32).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide has a molecular weight of 453.57 g/mol, XLogP of 5.60, 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-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 53082869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).