[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate

C17H14F3N3O4S — CID 16750261

IUPAC[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)N=C1N
InChIInChI=1S/C17H14F3N3O4S/c1-23-14(24)16(22-15(23)21,11-6-3-2-4-7-11)12-8-5-9-13(10-12)27-28(25,26)17(18,19)20/h2-10H,1H3,(H2,21,22)
InChIKeyXRINGYCMOYRVPL-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.95
Rot. Bonds4

About [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate

[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate (PubChem CID 16750261) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate
PubChem CID16750261
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccccc2)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)N=C1N
InChIInChI=1S/C17H14F3N3O4S/c1-23-14(24)16(22-15(23)21,11-6-3-2-4-7-11)12-8-5-9-13(10-12)27-28(25,26)17(18,19)20/h2-10H,1H3,(H2,21,22)
InChIKeyXRINGYCMOYRVPL-UHFFFAOYSA-N
XLogP1.95
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate (CID 16750261) is [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate is CN1C(=O)C(c2ccccc2)(c2cccc(OS(=O)(=O)C(F)(F)F)c2)N=C1N.
What is the InChIKey of [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is XRINGYCMOYRVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-23-14(24)16(22-15(23)21,11-6-3-2-4-7-11)12-8-5-9-13(10-12)27-28(25,26)17(18,19)20/h2-10H,1H3,(H2,21,22).
What are the key properties of [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate?
[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 413.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 16750261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).