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

C12H17N3O6 — CID 57393251

IUPACdiethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C12H17N3O6/c1-4-19-8(16)7-15-10(12(18)21-6-3)9(13-14-15)11(17)20-5-2/h4-7H2,1-3H3
InChIKeyDEIDRLAGXKVTDF-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.19
Rot. Bonds7

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

diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate (PubChem CID 57393251) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
PubChem CID57393251
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Namediethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C12H17N3O6/c1-4-19-8(16)7-15-10(12(18)21-6-3)9(13-14-15)11(17)20-5-2/h4-7H2,1-3H3
InChIKeyDEIDRLAGXKVTDF-UHFFFAOYSA-N
XLogP0.19
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.19
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-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate (CID 57393251) is diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate is CCOC(=O)Cn1nnc(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The InChIKey is DEIDRLAGXKVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-4-19-8(16)7-15-10(12(18)21-6-3)9(13-14-15)11(17)20-5-2/h4-7H2,1-3H3.
What are the key properties of diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate has a molecular weight of 299.28 g/mol, XLogP of 0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 57393251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).