diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate

C11H15N3O6 — CID 57391488

IUPACdiethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)OC)c1C(=O)OCC
InChIInChI=1S/C11H15N3O6/c1-4-19-10(16)8-9(11(17)20-5-2)14(13-12-8)6-7(15)18-3/h4-6H2,1-3H3
InChIKeyGIZQERCIMZJQCH-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.20
Rot. Bonds6

About diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate

diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate (PubChem CID 57391488) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
PubChem CID57391488
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Namediethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)OC)c1C(=O)OCC
InChIInChI=1S/C11H15N3O6/c1-4-19-10(16)8-9(11(17)20-5-2)14(13-12-8)6-7(15)18-3/h4-6H2,1-3H3
InChIKeyGIZQERCIMZJQCH-UHFFFAOYSA-N
XLogP-0.20
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate (CID 57391488) is diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)OC)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The InChIKey is GIZQERCIMZJQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-4-19-10(16)8-9(11(17)20-5-2)14(13-12-8)6-7(15)18-3/h4-6H2,1-3H3.
What are the key properties of diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate has a molecular weight of 285.26 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 57391488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).