3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium

C16H13F3N4O3S — CID 126720622

IUPAC3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-c1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C16H13F3N4O3S/c1-2-27(25,26)14-4-3-9-23(24)15(14)13-10-22(21-20-13)12-7-5-11(6-8-12)16(17,18)19/h3-10H,2H2,1H3
InChIKeyZPRTUODQHVBOSV-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.38
Rot. Bonds4

About 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium

3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium (PubChem CID 126720622) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium
PubChem CID126720622
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium
SMILESCCS(=O)(=O)c1ccc[n+]([O-])c1-c1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C16H13F3N4O3S/c1-2-27(25,26)14-4-3-9-23(24)15(14)13-10-22(21-20-13)12-7-5-11(6-8-12)16(17,18)19/h3-10H,2H2,1H3
InChIKeyZPRTUODQHVBOSV-UHFFFAOYSA-N
XLogP2.38
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-4-[6-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]triazole
CID 162569706
2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399576
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]triazole
CID 53483046
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
CID 129248810
3-ethylsulfonyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 175835574
3,5-bis[1-[4-[tris(4-tert-butylphenyl)methyl]phenyl]triazol-4-yl]pyridine
CID 71553206
2-(3-ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
CID 118581465
3-[1-[4-(2-methylsulfonylpropan-2-yl)phenyl]triazol-4-yl]-1H-quinolin-2-one
CID 130228232
1,2-diphenyl-3-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]-5,6-dihydro-4H-cyclopenta[c]phosphole 2-oxide
CID 101492229
3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 172637971

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium?
The IUPAC name of 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium (CID 126720622) is 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium.
What is the SMILES notation for 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium?
The canonical SMILES for 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium is CCS(=O)(=O)c1ccc[n+]([O-])c1-c1cn(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium?
The InChIKey is ZPRTUODQHVBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-2-27(25,26)14-4-3-9-23(24)15(14)13-10-22(21-20-13)12-7-5-11(6-8-12)16(17,18)19/h3-10H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium?
3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium has a molecular weight of 398.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-1-oxido-2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pyridin-1-ium is sourced from PubChem (CID 126720622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).