1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid

C11H9F2N3O4S — CID 43345420

IUPAC1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(F)cc2F)nn1
InChIInChI=1S/C11H9F2N3O4S/c12-7-1-2-10(8(13)5-7)21(19,20)4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyVEXZLBGODPQILE-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.73
Rot. Bonds5

About 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 43345420) has the molecular formula C11H9F2N3O4S and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID43345420
Molecular FormulaC11H9F2N3O4S
Molecular Weight317.27 g/mol
Exact Mass317.03
IUPAC Name1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(F)cc2F)nn1
InChIInChI=1S/C11H9F2N3O4S/c12-7-1-2-10(8(13)5-7)21(19,20)4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyVEXZLBGODPQILE-UHFFFAOYSA-N
XLogP0.73
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,4-difluorophenyl)sulfonylethyl]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

1-[(2S)-2-fluoro-3-(4-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid
CID 129302213
1-[2-Fluoro-3-(2-methylphenyl)sulfonyloxypropyl]triazole-4-carboxylic acid
CID 175091088
1-(3-Benzylsulfonyloxy-2-fluoropropyl)triazole-4-carboxylic acid
CID 175091089
1-[2-(2-Fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 29082274
1-[2-(4-Fluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082312
1-[2-(4-Fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 29082332
1-[2-(2-Fluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082346
1-[2-(3,4-Difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 43167445
1-[2-(3,4-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345113
1-[2-(2,5-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345413
1-[2-(2,4-Difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345416
1-[2-(3-Chloro-4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43345508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid (CID 43345420) is 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)c2ccc(F)cc2F)nn1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is VEXZLBGODPQILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4S/c12-7-1-2-10(8(13)5-7)21(19,20)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-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43345420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).