1-oxido-2-phenylbenzotriazol-1-ium

C12H9N3O — CID 4566794

IUPAC1-oxido-2-phenylbenzotriazol-1-ium
SMILES[O-][n+]1c2ccccc2nn1-c1ccccc1
InChIInChI=1S/C12H9N3O/c16-15-12-9-5-4-8-11(12)13-14(15)10-6-2-1-3-7-10/h1-9H
InChIKeyMPKIDGCPLSDBPF-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.66
Rot. Bonds1

About 1-oxido-2-phenylbenzotriazol-1-ium

1-oxido-2-phenylbenzotriazol-1-ium (PubChem CID 4566794) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-oxido-2-phenylbenzotriazol-1-ium.

Molecular Properties

Compound Name1-oxido-2-phenylbenzotriazol-1-ium
PubChem CID4566794
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name1-oxido-2-phenylbenzotriazol-1-ium
SMILES[O-][n+]1c2ccccc2nn1-c1ccccc1
InChIInChI=1S/C12H9N3O/c16-15-12-9-5-4-8-11(12)13-14(15)10-6-2-1-3-7-10/h1-9H
InChIKeyMPKIDGCPLSDBPF-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'}

Analyze 1-oxido-2-phenylbenzotriazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-oxido-2-phenylbenzotriazol-1-ium?
The IUPAC name of 1-oxido-2-phenylbenzotriazol-1-ium (CID 4566794) is 1-oxido-2-phenylbenzotriazol-1-ium.
What is the SMILES notation for 1-oxido-2-phenylbenzotriazol-1-ium?
The canonical SMILES for 1-oxido-2-phenylbenzotriazol-1-ium is [O-][n+]1c2ccccc2nn1-c1ccccc1.
What is the InChIKey of 1-oxido-2-phenylbenzotriazol-1-ium?
The InChIKey is MPKIDGCPLSDBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c16-15-12-9-5-4-8-11(12)13-14(15)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-oxido-2-phenylbenzotriazol-1-ium?
1-oxido-2-phenylbenzotriazol-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 1-oxido-2-phenylbenzotriazol-1-ium is sourced from PubChem (CID 4566794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).