ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate

C13H13FN4O3 — CID 6619469

IUPACethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)11-7-18(17-16-11)8-12(19)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyUPJMBIPMWKTYRY-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.23
Rot. Bonds5

About ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate

ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 6619469) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID6619469
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Nameethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)11-7-18(17-16-11)8-12(19)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,19)
InChIKeyUPJMBIPMWKTYRY-UHFFFAOYSA-N
XLogP1.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate (CID 6619469) is ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC(=O)Nc2cccc(F)c2)nn1.
What is the InChIKey of ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is UPJMBIPMWKTYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-21-13(20)11-7-18(17-16-11)8-12(19)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,19).
What are the key properties of ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 292.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 6619469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).