ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate

C11H10FN3O3 — CID 135949946

IUPACethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C11H10FN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,13,14,17)
InChIKeyFBOLUZIMWXXLIM-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.88
Rot. Bonds3

About ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate

ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate (PubChem CID 135949946) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
PubChem CID135949946
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Nameethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C11H10FN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,13,14,17)
InChIKeyFBOLUZIMWXXLIM-UHFFFAOYSA-N
XLogP0.88
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate (CID 135949946) is ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is FBOLUZIMWXXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,13,14,17).
What are the key properties of ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate?
ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate has a molecular weight of 251.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 135949946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).