[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium

C11H19N6+ — CID 153384621

IUPAC[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium
SMILESCN(C)C(Cn1nnc2c1=NCCC=2)=[N+](C)C
InChIInChI=1S/C11H19N6/c1-15(2)10(16(3)4)8-17-11-9(13-14-17)6-5-7-12-11/h6H,5,7-8H2,1-4H3/q+1
InChIKeyLAFJHLPDWPSOFN-UHFFFAOYSA-N
MW235.31 g/mol
LogP-1.69
Rot. Bonds2

About [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium

[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium (PubChem CID 153384621) has the molecular formula C11H19N6+ and a molecular weight of 235.31 g/mol. Its IUPAC name is [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium.

Molecular Properties

Compound Name[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium
PubChem CID153384621
Molecular FormulaC11H19N6+
Molecular Weight235.31 g/mol
Exact Mass235.17
IUPAC Name[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium
SMILESCN(C)C(Cn1nnc2c1=NCCC=2)=[N+](C)C
InChIInChI=1S/C11H19N6/c1-15(2)10(16(3)4)8-17-11-9(13-14-17)6-5-7-12-11/h6H,5,7-8H2,1-4H3/q+1
InChIKeyLAFJHLPDWPSOFN-UHFFFAOYSA-N
XLogP-1.69
TPSA49.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-diazo-3-ethyl-5H-benzimidazole
CID 88468274
5,7-Ditert-butyl-2-methyl-2,3-dihydroimidazo[1,2-c]pyrimidine
CID 138722622
7-Tert-butyl-2,3-dihydroimidazo[1,2-c]pyrimidine
CID 144986473

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium?
The IUPAC name of [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium (CID 153384621) is [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium.
What is the SMILES notation for [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium?
The canonical SMILES for [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium is CN(C)C(Cn1nnc2c1=NCCC=2)=[N+](C)C.
What is the InChIKey of [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium?
The InChIKey is LAFJHLPDWPSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N6/c1-15(2)10(16(3)4)8-17-11-9(13-14-17)6-5-7-12-11/h6H,5,7-8H2,1-4H3/q+1.
What are the key properties of [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium?
[2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium has a molecular weight of 235.31 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrotriazolo[4,5-b]pyridin-3-yl)-1-(dimethylamino)ethylidene]-dimethylazanium is sourced from PubChem (CID 153384621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).