5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate

C11H13F3N3O6PS2 — CID 155046567

IUPAC5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate
SMILESCOP(=O)(C[n+]1ccc(-c2ncns2)cc1)OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H13N3O3PS.CHF3O3S/c1-15-17(14,16-2)8-13-5-3-9(4-6-13)10-11-7-12-18-10;2-1(3,4)8(5,6)7/h3-7H,8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYJVOFPRAVVBCY-UHFFFAOYSA-M
MW435.34 g/mol
LogP1.99
Rot. Bonds5

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

5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate (PubChem CID 155046567) has the molecular formula C11H13F3N3O6PS2 and a molecular weight of 435.34 g/mol. Its IUPAC name is 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate
PubChem CID155046567
Molecular FormulaC11H13F3N3O6PS2
Molecular Weight435.34 g/mol
Exact Mass434.99
IUPAC Name5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate
SMILESCOP(=O)(C[n+]1ccc(-c2ncns2)cc1)OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H13N3O3PS.CHF3O3S/c1-15-17(14,16-2)8-13-5-3-9(4-6-13)10-11-7-12-18-10;2-1(3,4)8(5,6)7/h3-7H,8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYJVOFPRAVVBCY-UHFFFAOYSA-M
XLogP1.99
TPSA122.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.99
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_2', '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-thiadiazole;trifluoromethanesulfonate?
The IUPAC name of 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate (CID 155046567) is 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate.
What is the SMILES notation for 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate?
The canonical SMILES for 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate is COP(=O)(C[n+]1ccc(-c2ncns2)cc1)OC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate?
The InChIKey is NYJVOFPRAVVBCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N3O3PS.CHF3O3S/c1-15-17(14,16-2)8-13-5-3-9(4-6-13)10-11-7-12-18-10;2-1(3,4)8(5,6)7/h3-7H,8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate?
5-[1-(dimethoxyphosphorylmethyl)pyridin-1-ium-4-yl]-1,2,4-thiadiazole;trifluoromethanesulfonate has a molecular weight of 435.34 g/mol, XLogP of 1.99, 5 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-thiadiazole;trifluoromethanesulfonate is sourced from PubChem (CID 155046567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).