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

C11H9ClFN3O3 — CID 43345102

IUPAC1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C11H9ClFN3O3/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyCEPSEEXVMPLJAE-UHFFFAOYSA-N
MW285.66 g/mol
LogP1.85
Rot. Bonds5

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

1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43345102) has the molecular formula C11H9ClFN3O3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43345102
Molecular FormulaC11H9ClFN3O3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCOc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C11H9ClFN3O3/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyCEPSEEXVMPLJAE-UHFFFAOYSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581074
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
CID 167748176
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
1-[2-(2,4,5-trichlorophenoxy)ethyl]triazole-4-carbohydrazide
CID 63576197
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid (CID 43345102) is 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCOc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is CEPSEEXVMPLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O3/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 285.66 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43345102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).