ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate

C13H14FN3O3 — CID 59191152

IUPACethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H14FN3O3/c1-3-17-11(12(18)19-4-2)15-16-13(17)20-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyGNLKFRCLNKPNSN-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.41
Rot. Bonds5

About ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate

ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate (PubChem CID 59191152) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate
PubChem CID59191152
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Nameethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Oc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H14FN3O3/c1-3-17-11(12(18)19-4-2)15-16-13(17)20-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3
InChIKeyGNLKFRCLNKPNSN-UHFFFAOYSA-N
XLogP2.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate (CID 59191152) is ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(Oc2ccc(F)cc2)n1CC.
What is the InChIKey of ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate?
The InChIKey is GNLKFRCLNKPNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-3-17-11(12(18)19-4-2)15-16-13(17)20-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate?
ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 59191152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).