3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid

C8H5FN4O2S — CID 105382753

IUPAC3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)c1F
InChIInChI=1S/C8H5FN4O2S/c9-5-4(7(14)15)1-2-10-6(5)16-8-11-3-12-13-8/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyIFOAMKSBABNHHH-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.19
Rot. Bonds3

About 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid

3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 105382753) has the molecular formula C8H5FN4O2S and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID105382753
Molecular FormulaC8H5FN4O2S
Molecular Weight240.22 g/mol
Exact Mass240.01
IUPAC Name3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)c1F
InChIInChI=1S/C8H5FN4O2S/c9-5-4(7(14)15)1-2-10-6(5)16-8-11-3-12-13-8/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyIFOAMKSBABNHHH-UHFFFAOYSA-N
XLogP1.19
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid (CID 105382753) is 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ncn[nH]2)c1F.
What is the InChIKey of 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is IFOAMKSBABNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN4O2S/c9-5-4(7(14)15)1-2-10-6(5)16-8-11-3-12-13-8/h1-3H,(H,14,15)(H,11,12,13).
What are the key properties of 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid?
3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 105382753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).