1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid

C11H9F2N3O3S — CID 61303970

IUPAC1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)c2cc(F)ccc2F)nn1
InChIInChI=1S/C11H9F2N3O3S/c12-7-1-2-8(13)10(5-7)20(19)4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyNAIAFGGNMRUZFD-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.06
Rot. Bonds5

About 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid

1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid (PubChem CID 61303970) has the molecular formula C11H9F2N3O3S and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid
PubChem CID61303970
Molecular FormulaC11H9F2N3O3S
Molecular Weight301.27 g/mol
Exact Mass301.03
IUPAC Name1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)c2cc(F)ccc2F)nn1
InChIInChI=1S/C11H9F2N3O3S/c12-7-1-2-8(13)10(5-7)20(19)4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyNAIAFGGNMRUZFD-UHFFFAOYSA-N
XLogP1.06
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid (CID 61303970) is 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)c2cc(F)ccc2F)nn1.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid?
The InChIKey is NAIAFGGNMRUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3S/c12-7-1-2-8(13)10(5-7)20(19)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-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid?
1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)sulfinylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).