2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C14H10BrF3N4O2S2 — CID 155685471

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=S
InChIInChI=1S/C14H10BrF3N4O2S2/c1-2-26(23,24)10-5-9(15)6-19-12(10)22-13(25)21-7-8(14(16,17)18)3-4-11(21)20-22/h3-7H,2H2,1H3
InChIKeyYWRDQVXBOZNZIV-UHFFFAOYSA-N
MW467.29 g/mol
LogP3.82
Rot. Bonds3

About 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 155685471) has the molecular formula C14H10BrF3N4O2S2 and a molecular weight of 467.29 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID155685471
Molecular FormulaC14H10BrF3N4O2S2
Molecular Weight467.29 g/mol
Exact Mass465.94
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=S
InChIInChI=1S/C14H10BrF3N4O2S2/c1-2-26(23,24)10-5-9(15)6-19-12(10)22-13(25)21-7-8(14(16,17)18)3-4-11(21)20-22/h3-7H,2H2,1H3
InChIKeyYWRDQVXBOZNZIV-UHFFFAOYSA-N
XLogP3.82
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 155685471) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=S.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is YWRDQVXBOZNZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N4O2S2/c1-2-26(23,24)10-5-9(15)6-19-12(10)22-13(25)21-7-8(14(16,17)18)3-4-11(21)20-22/h3-7H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 467.29 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 155685471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).