5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid

C13H14FN3O3 — CID 62059638

IUPAC5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOc1ccccc1F
InChIInChI=1S/C13H14FN3O3/c1-2-10-12(13(18)19)15-16-17(10)7-8-20-11-6-4-3-5-9(11)14/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyXRQFBWNMCZMCSD-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.76
Rot. Bonds6

About 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid

5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 62059638) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID62059638
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOc1ccccc1F
InChIInChI=1S/C13H14FN3O3/c1-2-10-12(13(18)19)15-16-17(10)7-8-20-11-6-4-3-5-9(11)14/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyXRQFBWNMCZMCSD-UHFFFAOYSA-N
XLogP1.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
5-ethyl-1-(2-propoxyphenyl)triazole-4-carboxylic acid
CID 82200987
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[2-(2-chlorophenoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62061098
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid (CID 62059638) is 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCOc1ccccc1F.
What is the InChIKey of 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is XRQFBWNMCZMCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-10-12(13(18)19)15-16-17(10)7-8-20-11-6-4-3-5-9(11)14/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).