2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H11F3N4O4S — CID 155685450

IUPAC2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C14H11F3N4O4S/c1-2-26(24,25)10-4-3-7-20(23)12(10)21-13(22)19-8-9(14(15,16)17)5-6-11(19)18-21/h3-8H,2H2,1H3
InChIKeyMWRVXHAORFFJRM-UHFFFAOYSA-N
MW388.33 g/mol
LogP0.93
Rot. Bonds3

About 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685450) has the molecular formula C14H11F3N4O4S and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685450
Molecular FormulaC14H11F3N4O4S
Molecular Weight388.33 g/mol
Exact Mass388.05
IUPAC Name2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C14H11F3N4O4S/c1-2-26(24,25)10-4-3-7-20(23)12(10)21-13(22)19-8-9(14(15,16)17)5-6-11(19)18-21/h3-8H,2H2,1H3
InChIKeyMWRVXHAORFFJRM-UHFFFAOYSA-N
XLogP0.93
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685450) is 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1ccc[n+]([O-])c1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MWRVXHAORFFJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O4S/c1-2-26(24,25)10-4-3-7-20(23)12(10)21-13(22)19-8-9(14(15,16)17)5-6-11(19)18-21/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 388.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).