ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate

C13H12N4O2S — CID 1250959

IUPACethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1nc2ccccc2n2cnnc12
InChIInChI=1S/C13H12N4O2S/c1-2-19-11(18)7-20-13-12-16-14-8-17(12)10-6-4-3-5-9(10)15-13/h3-6,8H,2,7H2,1H3
InChIKeyALESBIISZUYLNK-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate

ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate (PubChem CID 1250959) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate
PubChem CID1250959
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1nc2ccccc2n2cnnc12
InChIInChI=1S/C13H12N4O2S/c1-2-19-11(18)7-20-13-12-16-14-8-17(12)10-6-4-3-5-9(10)15-13/h3-6,8H,2,7H2,1H3
InChIKeyALESBIISZUYLNK-UHFFFAOYSA-N
XLogP1.93
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate (CID 1250959) is ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate is CCOC(=O)CSc1nc2ccccc2n2cnnc12.
What is the InChIKey of ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate?
The InChIKey is ALESBIISZUYLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-19-11(18)7-20-13-12-16-14-8-17(12)10-6-4-3-5-9(10)15-13/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate?
ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate has a molecular weight of 288.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetate is sourced from PubChem (CID 1250959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).