2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid

C13H9FN4O2S — CID 83207534

IUPAC2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
SMILESNc1c(F)ccc(Sc2nnc3ccccn23)c1C(=O)O
InChIInChI=1S/C13H9FN4O2S/c14-7-4-5-8(10(11(7)15)12(19)20)21-13-17-16-9-3-1-2-6-18(9)13/h1-6H,15H2,(H,19,20)
InChIKeyXIJOXTIFYMZCJL-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.30
Rot. Bonds3

About 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid

2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid (PubChem CID 83207534) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
PubChem CID83207534
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
SMILESNc1c(F)ccc(Sc2nnc3ccccn23)c1C(=O)O
InChIInChI=1S/C13H9FN4O2S/c14-7-4-5-8(10(11(7)15)12(19)20)21-13-17-16-9-3-1-2-6-18(9)13/h1-6H,15H2,(H,19,20)
InChIKeyXIJOXTIFYMZCJL-UHFFFAOYSA-N
XLogP2.30
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
(1R)-1-[3-fluoro-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63371478
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 55023570
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyrazine-2-carboxylic acid
CID 62849134
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010
6-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyridine-3-carboxylic acid
CID 62848956
2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanamine
CID 63820038
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 55126924
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 63808629
ethyl 2-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetate
CID 79357243

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid (CID 83207534) is 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid is Nc1c(F)ccc(Sc2nnc3ccccn23)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid?
The InChIKey is XIJOXTIFYMZCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c14-7-4-5-8(10(11(7)15)12(19)20)21-13-17-16-9-3-1-2-6-18(9)13/h1-6H,15H2,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid?
2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid is sourced from PubChem (CID 83207534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).