[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate

C11H12F3N3O6PS2+ — CID 155046569

IUPAC[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate
SMILESCOP(=O)(C[n+]1ccc(-c2nc(OS(=O)(=O)C(F)(F)F)ns2)cc1)OC
InChIInChI=1S/C11H12F3N3O6PS2/c1-21-24(18,22-2)7-17-5-3-8(4-6-17)9-15-10(16-25-9)23-26(19,20)11(12,13)14/h3-6H,7H2,1-2H3/q+1
InChIKeyMOSGXYOEVGDGFS-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.16
Rot. Bonds7

About [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate

[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate (PubChem CID 155046569) has the molecular formula C11H12F3N3O6PS2+ and a molecular weight of 434.33 g/mol. Its IUPAC name is [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate
PubChem CID155046569
Molecular FormulaC11H12F3N3O6PS2+
Molecular Weight434.33 g/mol
Exact Mass433.99
IUPAC Name[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate
SMILESCOP(=O)(C[n+]1ccc(-c2nc(OS(=O)(=O)C(F)(F)F)ns2)cc1)OC
InChIInChI=1S/C11H12F3N3O6PS2/c1-21-24(18,22-2)7-17-5-3-8(4-6-17)9-15-10(16-25-9)23-26(19,20)11(12,13)14/h3-6H,7H2,1-2H3/q+1
InChIKeyMOSGXYOEVGDGFS-UHFFFAOYSA-N
XLogP2.16
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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 [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate (CID 155046569) is [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate is COP(=O)(C[n+]1ccc(-c2nc(OS(=O)(=O)C(F)(F)F)ns2)cc1)OC.
What is the InChIKey of [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate?
The InChIKey is MOSGXYOEVGDGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O6PS2/c1-21-24(18,22-2)7-17-5-3-8(4-6-17)9-15-10(16-25-9)23-26(19,20)11(12,13)14/h3-6H,7H2,1-2H3/q+1.
What are the key properties of [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate?
[5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate has a molecular weight of 434.33 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155046569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).