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

C8H12N4O6S — CID 71517340

IUPAC1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
SMILESCCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H12N4O6S/c1-2-19(17,18)9-3-4-12-6(8(15)16)5(7(13)14)10-11-12/h9H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyHHQBJBLHQWQERR-UHFFFAOYSA-N
MW292.27 g/mol
LogP-1.39
Rot. Bonds7

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

1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid (PubChem CID 71517340) has the molecular formula C8H12N4O6S and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
PubChem CID71517340
Molecular FormulaC8H12N4O6S
Molecular Weight292.27 g/mol
Exact Mass292.05
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid
SMILESCCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H12N4O6S/c1-2-19(17,18)9-3-4-12-6(8(15)16)5(7(13)14)10-11-12/h9H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyHHQBJBLHQWQERR-UHFFFAOYSA-N
XLogP-1.39
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid (CID 71517340) is 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid is CCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is HHQBJBLHQWQERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O6S/c1-2-19(17,18)9-3-4-12-6(8(15)16)5(7(13)14)10-11-12/h9H,2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid?
1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 292.27 g/mol, XLogP of -1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 71517340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).