1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid

C13H11F3N4O6S — CID 71517505

IUPAC1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H11F3N4O6S/c14-13(15,16)7-3-1-2-4-8(7)27(25,26)17-5-6-20-10(12(23)24)9(11(21)22)18-19-20/h1-4,17H,5-6H2,(H,21,22)(H,23,24)
InChIKeyUJCVYAXJWLRQKQ-UHFFFAOYSA-N
MW408.31 g/mol
LogP0.67
Rot. Bonds7

About 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid

1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid (PubChem CID 71517505) has the molecular formula C13H11F3N4O6S and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid
PubChem CID71517505
Molecular FormulaC13H11F3N4O6S
Molecular Weight408.31 g/mol
Exact Mass408.04
IUPAC Name1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid
SMILESO=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H11F3N4O6S/c14-13(15,16)7-3-1-2-4-8(7)27(25,26)17-5-6-20-10(12(23)24)9(11(21)22)18-19-20/h1-4,17H,5-6H2,(H,21,22)(H,23,24)
InChIKeyUJCVYAXJWLRQKQ-UHFFFAOYSA-N
XLogP0.67
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid (CID 71517505) is 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid is O=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is UJCVYAXJWLRQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O6S/c14-13(15,16)7-3-1-2-4-8(7)27(25,26)17-5-6-20-10(12(23)24)9(11(21)22)18-19-20/h1-4,17H,5-6H2,(H,21,22)(H,23,24).
What are the key properties of 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid?
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 408.31 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 71517505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).