[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium

C11H15ClN5O+ — CID 42552931

IUPAC[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(On1nnc2cc(Cl)ccc21)=[N+](C)C
InChIInChI=1S/C11H15ClN5O/c1-15(2)11(16(3)4)18-17-10-6-5-8(12)7-9(10)13-14-17/h5-7H,1-4H3/q+1
InChIKeyNBIAMYBRPLJSPO-UHFFFAOYSA-N
MW268.73 g/mol
LogP0.70
Rot. Bonds1

About [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium

[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 42552931) has the molecular formula C11H15ClN5O+ and a molecular weight of 268.73 g/mol. Its IUPAC name is [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
PubChem CID42552931
Molecular FormulaC11H15ClN5O+
Molecular Weight268.73 g/mol
Exact Mass268.10
IUPAC Name[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(On1nnc2cc(Cl)ccc21)=[N+](C)C
InChIInChI=1S/C11H15ClN5O/c1-15(2)11(16(3)4)18-17-10-6-5-8(12)7-9(10)13-14-17/h5-7H,1-4H3/q+1
InChIKeyNBIAMYBRPLJSPO-UHFFFAOYSA-N
XLogP0.70
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 50.70
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

bis([benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium);sulfate
CID 162236049
5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole
CID 13073328
[benzotriazol-1-ylperoxy(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 87275340
5-chlorobenzotriazole-1-carbonyl chloride
CID 23042716
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
CID 118577897
[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;N-methylacetamide;hexafluorophosphate
CID 22667883
5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole
CID 70186883
2-(5-chlorobenzotriazol-1-yl)acetaldehyde
CID 83831093
[(5-chloro-3-oxidobenzotriazol-3-ium-1-yl)-(dimethylamino)methylidene]-dimethylazanium tetrafluoroborate
CID 24853826
(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 21210326
(5-methylbenzotriazol-1-yl) N,N-dimethylsulfamate
CID 95563996
2-(5-chloroindol-1-yl)-N,N-dimethylacetamide
CID 116623166

Frequently Asked Questions

What is the IUPAC name of [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium (CID 42552931) is [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium is CN(C)C(On1nnc2cc(Cl)ccc21)=[N+](C)C.
What is the InChIKey of [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is NBIAMYBRPLJSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN5O/c1-15(2)11(16(3)4)18-17-10-6-5-8(12)7-9(10)13-14-17/h5-7H,1-4H3/q+1.
What are the key properties of [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 268.73 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 42552931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).