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

C13H14FN3O3 — CID 62060104

IUPAC5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O3/c1-2-11-12(13(18)19)15-16-17(11)7-8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyNRUVWOMFAICJLI-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.76
Rot. Bonds6

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

5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 62060104) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID62060104
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCOc1ccc(F)cc1
InChIInChI=1S/C13H14FN3O3/c1-2-11-12(13(18)19)15-16-17(11)7-8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyNRUVWOMFAICJLI-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

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Related Compounds

5-ethyl-1-[2-(2-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62059638
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
methyl 5-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylate
CID 103105909
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
4-[1-[[1-[2-(4-fluorophenoxy)ethyl]-5-methyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175198415
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid (CID 62060104) is 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCOc1ccc(F)cc1.
What is the InChIKey of 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is NRUVWOMFAICJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-2-11-12(13(18)19)15-16-17(11)7-8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-(4-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-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).