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

C13H22F6N7O2P — CID 22667883

IUPAC[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.CNC(C)=O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H15N6O.C3H7NO.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-3(5)4-2;1-7(2,3,4,5)6/h5-7H,1-4H3;1-2H3,(H,4,5);/q+1;;-1
InChIKeyXTJBXTCPKBRWKX-UHFFFAOYSA-N
MW453.33 g/mol
LogP2.58
Rot. Bonds1

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

[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate (PubChem CID 22667883) has the molecular formula C13H22F6N7O2P and a molecular weight of 453.33 g/mol. Its IUPAC name is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate.

Molecular Properties

Compound Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
PubChem CID22667883
Molecular FormulaC13H22F6N7O2P
Molecular Weight453.33 g/mol
Exact Mass453.15
IUPAC Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
SMILESCN(C)C(On1nnc2cccnc21)=[N+](C)C.CNC(C)=O.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H15N6O.C3H7NO.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-3(5)4-2;1-7(2,3,4,5)6/h5-7H,1-4H3;1-2H3,(H,4,5);/q+1;;-1
InChIKeyXTJBXTCPKBRWKX-UHFFFAOYSA-N
XLogP2.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398
triazolo[4,5-b]pyridin-3-yl acetate
CID 18737155
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219
[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium hexafluorophosphate
CID 175718482
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049
triazolo[4,5-b]pyridin-3-yl prop-2-enoate
CID 154003219
dimethylamino-dimethyl-(triazolo[4,5-b]pyridin-3-yloxymethyl)azanium hexafluorophosphate
CID 162327826
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium chloride
CID 139908875
triazolo[4,5-b]pyridin-3-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 142096883
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 87275340
bis(triazolo[4,5-b]pyridin-3-yl) (E)-pent-2-enedioate
CID 163873045

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate?
The IUPAC name of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate (CID 22667883) is [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate.
What is the SMILES notation for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate?
The canonical SMILES for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate is CN(C)C(On1nnc2cccnc21)=[N+](C)C.CNC(C)=O.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate?
The InChIKey is XTJBXTCPKBRWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N6O.C3H7NO.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-3(5)4-2;1-7(2,3,4,5)6/h5-7H,1-4H3;1-2H3,(H,4,5);/q+1;;-1.
What are the key properties of [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate?
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate has a molecular weight of 453.33 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate is sourced from PubChem (CID 22667883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).