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

C13H20N4O3 — CID 170557872

IUPACethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1CCN(C1CCOCC1)C2
InChIInChI=1S/C13H20N4O3/c1-2-20-13(18)12-15-14-11-9-16(5-6-17(11)12)10-3-7-19-8-4-10/h10H,2-9H2,1H3
InChIKeyZXMSHZCNXLUVDD-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.45
Rot. Bonds3

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

ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (PubChem CID 170557872) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
PubChem CID170557872
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1nnc2n1CCN(C1CCOCC1)C2
InChIInChI=1S/C13H20N4O3/c1-2-20-13(18)12-15-14-11-9-16(5-6-17(11)12)10-3-7-19-8-4-10/h10H,2-9H2,1H3
InChIKeyZXMSHZCNXLUVDD-UHFFFAOYSA-N
XLogP0.45
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate (CID 170557872) is ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is CCOC(=O)c1nnc2n1CCN(C1CCOCC1)C2.
What is the InChIKey of ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
The InChIKey is ZXMSHZCNXLUVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-20-13(18)12-15-14-11-9-16(5-6-17(11)12)10-3-7-19-8-4-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate?
ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate is sourced from PubChem (CID 170557872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).