butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate

C17H20N4O3S — CID 72697758

IUPACbutyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc2c(=O)n(CC)c3ccccc3n12
InChIInChI=1S/C17H20N4O3S/c1-3-5-10-24-14(22)11-25-17-19-18-15-16(23)20(4-2)12-8-6-7-9-13(12)21(15)17/h6-9H,3-5,10-11H2,1-2H3
InChIKeyRCAUWWQBESDNAY-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.50
Rot. Bonds7

About butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate

butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate (PubChem CID 72697758) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
PubChem CID72697758
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Namebutyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc2c(=O)n(CC)c3ccccc3n12
InChIInChI=1S/C17H20N4O3S/c1-3-5-10-24-14(22)11-25-17-19-18-15-16(23)20(4-2)12-8-6-7-9-13(12)21(15)17/h6-9H,3-5,10-11H2,1-2H3
InChIKeyRCAUWWQBESDNAY-UHFFFAOYSA-N
XLogP2.50
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
CID 72697755
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
butyl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 22829653
2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
butyl 2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanylacetate
CID 8010239
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
hexadecyl 2-phenylsulfanylacetate
CID 531636
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764683
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate (CID 72697758) is butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate is CCCCOC(=O)CSc1nnc2c(=O)n(CC)c3ccccc3n12.
What is the InChIKey of butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate?
The InChIKey is RCAUWWQBESDNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-5-10-24-14(22)11-25-17-19-18-15-16(23)20(4-2)12-8-6-7-9-13(12)21(15)17/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate?
butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate has a molecular weight of 360.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 72697758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).