dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C14H12F2N4O5 — CID 15990529

IUPACdimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OC
InChIInChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-5-7(15)3-4-8(9)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyZAGZOTFQKZJHSM-UHFFFAOYSA-N
MW354.27 g/mol
LogP0.77
Rot. Bonds5

About dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 15990529) has the molecular formula C14H12F2N4O5 and a molecular weight of 354.27 g/mol. Its IUPAC name is dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID15990529
Molecular FormulaC14H12F2N4O5
Molecular Weight354.27 g/mol
Exact Mass354.08
IUPAC Namedimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OC
InChIInChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-5-7(15)3-4-8(9)16/h3-5H,6H2,1-2H3,(H,17,21)
InChIKeyZAGZOTFQKZJHSM-UHFFFAOYSA-N
XLogP0.77
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 15990529) is dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2cc(F)ccc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is ZAGZOTFQKZJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4O5/c1-24-13(22)11-12(14(23)25-2)20(19-18-11)6-10(21)17-9-5-7(15)3-4-8(9)16/h3-5H,6H2,1-2H3,(H,17,21).
What are the key properties of dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 354.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2,5-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15990529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).