1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid

C11H9Cl2N3O4S — CID 29082338

IUPAC1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3O4S/c12-7-1-2-8(13)10(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)
InChIKeyNISCHTWXWVFPCS-UHFFFAOYSA-N
MW350.18 g/mol
LogP1.76
Rot. Bonds5

About 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 29082338) has the molecular formula C11H9Cl2N3O4S and a molecular weight of 350.18 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID29082338
Molecular FormulaC11H9Cl2N3O4S
Molecular Weight350.18 g/mol
Exact Mass348.97
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C11H9Cl2N3O4S/c12-7-1-2-8(13)10(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)
InChIKeyNISCHTWXWVFPCS-UHFFFAOYSA-N
XLogP1.76
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,5-dichlorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid (CID 29082338) is 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)c2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is NISCHTWXWVFPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O4S/c12-7-1-2-8(13)10(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-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 350.18 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).