[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate

C16H20F6N9O2P — CID 174889398

IUPAC[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.On1nnc2ccccc21
InChIInChI=1S/C10H15N6O.C6H5N3O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;10-9-6-4-2-1-3-5(6)7-8-9;1-7(2,3,4,5)6/h5-7H,1-4H3;1-4,10H;/q+1;;-1
InChIKeyWARYNYYEZLNHLX-UHFFFAOYSA-N
MW515.36 g/mol
LogP3.50
Rot. Bonds1

About [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate

[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate (PubChem CID 174889398) has the molecular formula C16H20F6N9O2P and a molecular weight of 515.36 g/mol. Its IUPAC name is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate.

Molecular Properties

Compound Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
PubChem CID174889398
Molecular FormulaC16H20F6N9O2P
Molecular Weight515.36 g/mol
Exact Mass515.14
IUPAC Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.On1nnc2ccccc21
InChIInChI=1S/C10H15N6O.C6H5N3O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;10-9-6-4-2-1-3-5(6)7-8-9;1-7(2,3,4,5)6/h5-7H,1-4H3;1-4,10H;/q+1;;-1
InChIKeyWARYNYYEZLNHLX-UHFFFAOYSA-N
XLogP3.50
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049
[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 175718482
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
CID 139908875
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 87275340
triazolo[4,5-b]pyridin-3-yl acetate
CID 18737155
argon;1-hydroxybenzotriazole
CID 87516361
dimethylamino-dimethyl-(triazolo[4,5-b]pyridin-3-yloxymethyl)azanium hexafluorophosphate
CID 162327826
[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 42552931
[benzotriazol-1-yloxy(piperidin-1-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 11711435

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate?
The IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate (CID 174889398) is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate.
What is the SMILES notation for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate?
The canonical SMILES for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate is CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[P-](F)(F)(F)(F)F.On1nnc2ccccc21.
What is the InChIKey of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate?
The InChIKey is WARYNYYEZLNHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N6O.C6H5N3O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;10-9-6-4-2-1-3-5(6)7-8-9;1-7(2,3,4,5)6/h5-7H,1-4H3;1-4,10H;/q+1;;-1.
What are the key properties of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate?
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate has a molecular weight of 515.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate is sourced from PubChem (CID 174889398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).