1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid

C11H9F2N3O4S — CID 43167445

IUPAC1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C11H9F2N3O4S/c12-8-2-1-7(5-9(8)13)21(19,20)4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyCOLYVYANFOXUPV-UHFFFAOYSA-N
MW317.27 g/mol
LogP0.73
Rot. Bonds5

About 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 43167445) has the molecular formula C11H9F2N3O4S and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID43167445
Molecular FormulaC11H9F2N3O4S
Molecular Weight317.27 g/mol
Exact Mass317.03
IUPAC Name1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C11H9F2N3O4S/c12-8-2-1-7(5-9(8)13)21(19,20)4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyCOLYVYANFOXUPV-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid (CID 43167445) is 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)c2ccc(F)c(F)c2)nn1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is COLYVYANFOXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4S/c12-8-2-1-7(5-9(8)13)21(19,20)4-3-16-6-10(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of 1-[2-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(3,4-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-(3,4-difluorophenyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43167445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).