3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine

C16H13F3N3O2S+ — CID 59994456

IUPAC3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine
SMILESCS(=O)(=O)c1ccc([N+]2=CC(C(F)(F)F)N=C2c2cccnc2)cc1
InChIInChI=1S/C16H13F3N3O2S/c1-25(23,24)13-6-4-12(5-7-13)22-10-14(16(17,18)19)21-15(22)11-3-2-8-20-9-11/h2-10,14H,1H3/q+1
InChIKeyPXFTUMSSEHIBFX-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.59
Rot. Bonds3

About 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine

3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine (PubChem CID 59994456) has the molecular formula C16H13F3N3O2S+ and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine
PubChem CID59994456
Molecular FormulaC16H13F3N3O2S+
Molecular Weight368.36 g/mol
Exact Mass368.07
IUPAC Name3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine
SMILESCS(=O)(=O)c1ccc([N+]2=CC(C(F)(F)F)N=C2c2cccnc2)cc1
InChIInChI=1S/C16H13F3N3O2S/c1-25(23,24)13-6-4-12(5-7-13)22-10-14(16(17,18)19)21-15(22)11-3-2-8-20-9-11/h2-10,14H,1H3/q+1
InChIKeyPXFTUMSSEHIBFX-UHFFFAOYSA-N
XLogP2.59
TPSA62.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54585809
CID 54585809
CID 10177845
CID 10177845
CID 10500038
CID 10500038
CID 10786069
CID 10786069
CID 10809854
CID 10809854
CID 10809855
CID 10809855
CID 118872098
CID 118872098
CID 118883555
CID 118883555
CID 118883568
CID 118883568

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine?
The IUPAC name of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine (CID 59994456) is 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine is CS(=O)(=O)c1ccc([N+]2=CC(C(F)(F)F)N=C2c2cccnc2)cc1.
What is the InChIKey of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine?
The InChIKey is PXFTUMSSEHIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N3O2S/c1-25(23,24)13-6-4-12(5-7-13)22-10-14(16(17,18)19)21-15(22)11-3-2-8-20-9-11/h2-10,14H,1H3/q+1.
What are the key properties of 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine?
3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine has a molecular weight of 368.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)-4H-imidazol-1-ium-2-yl]pyridine is sourced from PubChem (CID 59994456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).