4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C23H25N5O2S — CID 78763339

IUPAC4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H25N5O2S/c1-5-27-20(16-10-8-9-15(2)13-16)25-26-22(27)31-14-19(29)28-18-12-7-6-11-17(18)24-21(30)23(28,3)4/h6-13H,5,14H2,1-4H3,(H,24,30)
InChIKeyIHAMMYYCVHFRGY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.13
Rot. Bonds5

About 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 78763339) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID78763339
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H25N5O2S/c1-5-27-20(16-10-8-9-15(2)13-16)25-26-22(27)31-14-19(29)28-18-12-7-6-11-17(18)24-21(30)23(28,3)4/h6-13H,5,14H2,1-4H3,(H,24,30)
InChIKeyIHAMMYYCVHFRGY-UHFFFAOYSA-N
XLogP4.13
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 71904968
3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
CID 41226176
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7940383
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
4-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 16514049
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
CID 7647084
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 78804946
4-[2-(4,8-dimethylquinolin-2-yl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 2551876
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 78763339) is 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1cccc(C)c1.
What is the InChIKey of 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is IHAMMYYCVHFRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-5-27-20(16-10-8-9-15(2)13-16)25-26-22(27)31-14-19(29)28-18-12-7-6-11-17(18)24-21(30)23(28,3)4/h6-13H,5,14H2,1-4H3,(H,24,30).
What are the key properties of 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 435.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 78763339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).