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

C10H11F3N4O3 — CID 64575286

IUPACethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
SMILESCCOC(=O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O3/c1-2-20-8(19)7(18)16-3-4-17-6(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3
InChIKeyRGVFCLQZCOBYSP-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.20
Rot. Bonds1

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

ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate (PubChem CID 64575286) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
PubChem CID64575286
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Nameethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
SMILESCCOC(=O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H11F3N4O3/c1-2-20-8(19)7(18)16-3-4-17-6(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3
InChIKeyRGVFCLQZCOBYSP-UHFFFAOYSA-N
XLogP0.20
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.20
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-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate (CID 64575286) is ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate is CCOC(=O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The InChIKey is RGVFCLQZCOBYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c1-2-20-8(19)7(18)16-3-4-17-6(5-16)14-15-9(17)10(11,12)13/h2-5H2,1H3.
What are the key properties of ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate has a molecular weight of 292.22 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate is sourced from PubChem (CID 64575286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).