ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate

C14H13F3N4O3 — CID 20858440

IUPACethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H13F3N4O3/c1-2-24-13(23)11-7-21(20-19-11)8-12(22)18-10-6-4-3-5-9(10)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,22)
InChIKeyJJRGPLGQHYKOKT-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.11
Rot. Bonds5

About ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate

ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate (PubChem CID 20858440) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate
PubChem CID20858440
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Nameethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C14H13F3N4O3/c1-2-24-13(23)11-7-21(20-19-11)8-12(22)18-10-6-4-3-5-9(10)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,22)
InChIKeyJJRGPLGQHYKOKT-UHFFFAOYSA-N
XLogP2.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate (CID 20858440) is ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2ccccc2C(F)(F)F)nn1.
What is the InChIKey of ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate?
The InChIKey is JJRGPLGQHYKOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-2-24-13(23)11-7-21(20-19-11)8-12(22)18-10-6-4-3-5-9(10)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,22).
What are the key properties of ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate?
ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 20858440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).