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

C9H11N3O6 — CID 57399596

IUPACdimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C9H11N3O6/c1-16-5(13)4-12-7(9(15)18-3)6(10-11-12)8(14)17-2/h4H2,1-3H3
InChIKeyFHOYLGDTZSMDFA-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.98
Rot. Bonds4

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

dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate (PubChem CID 57399596) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
PubChem CID57399596
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Namedimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C9H11N3O6/c1-16-5(13)4-12-7(9(15)18-3)6(10-11-12)8(14)17-2/h4H2,1-3H3
InChIKeyFHOYLGDTZSMDFA-UHFFFAOYSA-N
XLogP-0.98
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate (CID 57399596) is dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate is COC(=O)Cn1nnc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
The InChIKey is FHOYLGDTZSMDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c1-16-5(13)4-12-7(9(15)18-3)6(10-11-12)8(14)17-2/h4H2,1-3H3.
What are the key properties of dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate?
dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate has a molecular weight of 257.20 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methoxy-2-oxoethyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 57399596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).