ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate

C9H12N4O3 — CID 64575480

IUPACethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O3/c1-2-16-9(15)8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3
InChIKeyFWARKCJJXIMNBG-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.82
Rot. Bonds1

About ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate

ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate (PubChem CID 64575480) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate
PubChem CID64575480
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O3/c1-2-16-9(15)8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3
InChIKeyFWARKCJJXIMNBG-UHFFFAOYSA-N
XLogP-0.82
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate (CID 64575480) is ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCn2cnnc2C1.
What is the InChIKey of ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate?
The InChIKey is FWARKCJJXIMNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-16-9(15)8(14)12-3-4-13-6-10-11-7(13)5-12/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate?
ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate has a molecular weight of 224.22 g/mol, XLogP of -0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoacetate is sourced from PubChem (CID 64575480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).