6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C6H3BrFN3S — CID 89443777

IUPAC6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESFc1cc(Br)cn2c(=S)[nH]nc12
InChIInChI=1S/C6H3BrFN3S/c7-3-1-4(8)5-9-10-6(12)11(5)2-3/h1-2H,(H,10,12)
InChIKeyOLSZRGKXBRJGEH-UHFFFAOYSA-N
MW248.08 g/mol
LogP2.29
Rot. Bonds

About 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 89443777) has the molecular formula C6H3BrFN3S and a molecular weight of 248.08 g/mol. Its IUPAC name is 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID89443777
Molecular FormulaC6H3BrFN3S
Molecular Weight248.08 g/mol
Exact Mass246.92
IUPAC Name6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESFc1cc(Br)cn2c(=S)[nH]nc12
InChIInChI=1S/C6H3BrFN3S/c7-3-1-4(8)5-9-10-6(12)11(5)2-3/h1-2H,(H,10,12)
InChIKeyOLSZRGKXBRJGEH-UHFFFAOYSA-N
XLogP2.29
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 89443777) is 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is Fc1cc(Br)cn2c(=S)[nH]nc12.
What is the InChIKey of 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is OLSZRGKXBRJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrFN3S/c7-3-1-4(8)5-9-10-6(12)11(5)2-3/h1-2H,(H,10,12).
What are the key properties of 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 248.08 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 89443777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).