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

C11H9F2N3O2S — CID 43345413

IUPAC1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cc(F)ccc2F)nn1
InChIInChI=1S/C11H9F2N3O2S/c12-7-1-2-8(13)10(5-7)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyFLXPHEPTKKPISP-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.05
Rot. Bonds5

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

1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43345413) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43345413
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.27 g/mol
Exact Mass285.04
IUPAC Name1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cc(F)ccc2F)nn1
InChIInChI=1S/C11H9F2N3O2S/c12-7-1-2-8(13)10(5-7)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyFLXPHEPTKKPISP-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.05
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)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 43345413) is 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2cc(F)ccc2F)nn1.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is FLXPHEPTKKPISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-7-1-2-8(13)10(5-7)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)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(2,5-difluorophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 2.05, 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)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43345413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).