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

C10H13N3O6 — CID 13327637

IUPACdimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C10H13N3O6/c1-4-19-6(14)5-13-8(10(16)18-3)7(11-12-13)9(15)17-2/h4-5H2,1-3H3
InChIKeyRFTXZQGXQOLGKR-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.59
Rot. Bonds5

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

dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate (PubChem CID 13327637) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
PubChem CID13327637
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Namedimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C10H13N3O6/c1-4-19-6(14)5-13-8(10(16)18-3)7(11-12-13)9(15)17-2/h4-5H2,1-3H3
InChIKeyRFTXZQGXQOLGKR-UHFFFAOYSA-N
XLogP-0.59
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.59
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 dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate (CID 13327637) is dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate is CCOC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The InChIKey is RFTXZQGXQOLGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-4-19-6(14)5-13-8(10(16)18-3)7(11-12-13)9(15)17-2/h4-5H2,1-3H3.
What are the key properties of dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate has a molecular weight of 271.23 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-ethoxy-2-oxoethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 13327637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).