4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C20H19N5O2S — CID 2543646

IUPAC4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H19N5O2S/c1-13-7-3-5-9-16(13)25-14(2)22-23-20(25)28-12-19(27)24-11-18(26)21-15-8-4-6-10-17(15)24/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyQRZAXPKWQLKMET-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.96
Rot. Bonds4

About 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2543646) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2543646
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C20H19N5O2S/c1-13-7-3-5-9-16(13)25-14(2)22-23-20(25)28-12-19(27)24-11-18(26)21-15-8-4-6-10-17(15)24/h3-10H,11-12H2,1-2H3,(H,21,26)
InChIKeyQRZAXPKWQLKMET-UHFFFAOYSA-N
XLogP2.96
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[2-(4-morpholinyl)phenyl]acetamide
CID 2202493
2-{4-(2,5-Dimethyl-phenyl)-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 645565
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone
CID 651431
2-{4-Benzyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 654657
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
CID 978587
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2543646) is 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is QRZAXPKWQLKMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-7-3-5-9-16(13)25-14(2)22-23-20(25)28-12-19(27)24-11-18(26)21-15-8-4-6-10-17(15)24/h3-10H,11-12H2,1-2H3,(H,21,26).
What are the key properties of 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 393.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2543646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).