1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid

C12H12N4O6S — CID 71517341

IUPAC1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N4O6S/c17-11(18)9-10(12(19)20)16(15-14-9)7-6-13-23(21,22)8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H,17,18)(H,19,20)
InChIKeyAPEPHBUDEZXZEV-UHFFFAOYSA-N
MW340.32 g/mol
LogP-0.35
Rot. Bonds7

About 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid

1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid (PubChem CID 71517341) has the molecular formula C12H12N4O6S and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
PubChem CID71517341
Molecular FormulaC12H12N4O6S
Molecular Weight340.32 g/mol
Exact Mass340.05
IUPAC Name1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N4O6S/c17-11(18)9-10(12(19)20)16(15-14-9)7-6-13-23(21,22)8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H,17,18)(H,19,20)
InChIKeyAPEPHBUDEZXZEV-UHFFFAOYSA-N
XLogP-0.35
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic 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-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid
CID 71517505
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
N-[2-(benzenesulfonamido)ethyl]-2-pyrrolidin-1-ylacetamide
CID 2190794
N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 78856391
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
N-(2-iodoethyl)benzenesulfonamide
CID 68718657
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
2-[2-(benzenesulfonamido)ethylcarbamoyl]benzoic acid
CID 113083408
2-[2-(benzenesulfonamido)ethoxy]acetamide
CID 103766575
3-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
CID 106390643
2-[2-(benzenesulfonamido)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374307

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid (CID 71517341) is 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid is O=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is APEPHBUDEZXZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S/c17-11(18)9-10(12(19)20)16(15-14-9)7-6-13-23(21,22)8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid?
1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 340.32 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 71517341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).