2-naphthalen-1-yl-1-oxidotriazol-1-ium

C12H9N3O — CID 125484032

IUPAC2-naphthalen-1-yl-1-oxidotriazol-1-ium
SMILES[O-][n+]1ccnn1-c1cccc2ccccc12
InChIInChI=1S/C12H9N3O/c16-14-9-8-13-15(14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyWOIFFNKFKIDKLA-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.66
Rot. Bonds1

About 2-naphthalen-1-yl-1-oxidotriazol-1-ium

2-naphthalen-1-yl-1-oxidotriazol-1-ium (PubChem CID 125484032) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1-oxidotriazol-1-ium.

Molecular Properties

Compound Name2-naphthalen-1-yl-1-oxidotriazol-1-ium
PubChem CID125484032
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-naphthalen-1-yl-1-oxidotriazol-1-ium
SMILES[O-][n+]1ccnn1-c1cccc2ccccc12
InChIInChI=1S/C12H9N3O/c16-14-9-8-13-15(14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H
InChIKeyWOIFFNKFKIDKLA-UHFFFAOYSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yltriazole
CID 57075336
3,5-dimethyl-4-naphthalen-1-yl-1,2,4-triazole
CID 91542919
1-naphthalen-1-ylimidazole;hydrochloride
CID 175383926
2-(3-naphthalen-1-ylimidazol-1-ium-1-yl)pyridine
CID 102278098
4-methyl-1-naphthalen-1-ylpyrazole-5-carbaldehyde
CID 139675198
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
1,1'-biphenyl;2-naphthalen-1-yltetrazole;hydrochloride
CID 174673008
3-methyl-5-methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazole
CID 163991724
2-(4-methylphenyl)-1-naphthalen-1-ylimidazo[4,5-c]pyridine
CID 68643489
3-naphthalen-1-yl-1,2-dihydrobenzimidazole
CID 68549243
2-naphthalen-1-yl-3,4-dihydropyrazole
CID 22120431
(3-methyl-1-naphthalen-1-ylpyrazol-4-yl)methanol
CID 84617838

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1-oxidotriazol-1-ium?
The IUPAC name of 2-naphthalen-1-yl-1-oxidotriazol-1-ium (CID 125484032) is 2-naphthalen-1-yl-1-oxidotriazol-1-ium.
What is the SMILES notation for 2-naphthalen-1-yl-1-oxidotriazol-1-ium?
The canonical SMILES for 2-naphthalen-1-yl-1-oxidotriazol-1-ium is [O-][n+]1ccnn1-c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-1-oxidotriazol-1-ium?
The InChIKey is WOIFFNKFKIDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c16-14-9-8-13-15(14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H.
What are the key properties of 2-naphthalen-1-yl-1-oxidotriazol-1-ium?
2-naphthalen-1-yl-1-oxidotriazol-1-ium has a molecular weight of 211.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1-oxidotriazol-1-ium is sourced from PubChem (CID 125484032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).