[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium

C9H14F4N6OP+ — CID 20812321

IUPAC[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium
SMILESCN(C(ON1NNc2cccnc21)=[N+](C)C)P(F)(F)(F)F
InChIInChI=1S/C9H14F4N6OP/c1-17(2)9(18(3)21(10,11,12)13)20-19-8-7(15-16-19)5-4-6-14-8/h4-6,15-16H,1-3H3/q+1
InChIKeyQSNXUDBBGNEVTM-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.23
Rot. Bonds2

About [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium

[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium (PubChem CID 20812321) has the molecular formula C9H14F4N6OP+ and a molecular weight of 329.22 g/mol. Its IUPAC name is [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium
PubChem CID20812321
Molecular FormulaC9H14F4N6OP+
Molecular Weight329.22 g/mol
Exact Mass329.09
IUPAC Name[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium
SMILESCN(C(ON1NNc2cccnc21)=[N+](C)C)P(F)(F)(F)F
InChIInChI=1S/C9H14F4N6OP/c1-17(2)9(18(3)21(10,11,12)13)20-19-8-7(15-16-19)5-4-6-14-8/h4-6,15-16H,1-3H3/q+1
InChIKeyQSNXUDBBGNEVTM-UHFFFAOYSA-N
XLogP2.23
TPSA55.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1,2-dihydrotriazolo[4,5-b]pyridin-3-yl propan-2-yl carbonate
CID 58769163
[2,3-dihydrobenzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium hexafluorophosphate
CID 175698936
[1,3-dihydrotriazolo[4,5-b]pyridin-2-yloxy(dimethylamino)methylidene]-dimethylazanium
CID 146585736
1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy(tripyrrolidin-1-yl)phosphanium
CID 142346913
3-oxido-1,2-dihydrotriazolo[4,5-b]pyridine
CID 175865668
[dimethylamino(triazolo[4,5-b]pyridin-1-yloxy)methylidene]-dimethylazanium
CID 11176439
[dimethylamino([1,3]thiazolo[5,4-b]pyridin-3-ium-3-yloxy)methylidene]-dimethylazanium
CID 172848354
4-methyl-2,3-dihydro-1H-pyrido[2,3-b]pyrazine
CID 50742427
dodecakis([dimethylamino-(4-oxopyrido[3,2-d]triazin-3-yl)oxymethylidene]-dimethylazanium);hexakis(fluoro(dioxido)borane)
CID 161159219
ethane;2-methylidene-1,3-dihydroimidazo[4,5-b]pyridine
CID 90724739
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;1-hydroxybenzotriazole;hexafluorophosphate
CID 174889398

Frequently Asked Questions

What is the IUPAC name of [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium?
The IUPAC name of [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium (CID 20812321) is [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium.
What is the SMILES notation for [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium?
The canonical SMILES for [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium is CN(C(ON1NNc2cccnc21)=[N+](C)C)P(F)(F)(F)F.
What is the InChIKey of [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium?
The InChIKey is QSNXUDBBGNEVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N6OP/c1-17(2)9(18(3)21(10,11,12)13)20-19-8-7(15-16-19)5-4-6-14-8/h4-6,15-16H,1-3H3/q+1.
What are the key properties of [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium?
[1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium has a molecular weight of 329.22 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dihydrotriazolo[4,5-b]pyridin-3-yloxy-[methyl-(tetrafluoro-λ5-phosphanyl)amino]methylidene]-dimethylazanium is sourced from PubChem (CID 20812321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).