2-phenyl-5-(trioxidanylsulfanyl)benzotriazole

C12H9N3O3S — CID 23539506

IUPAC2-phenyl-5-(trioxidanylsulfanyl)benzotriazole
SMILESOOOSc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C12H9N3O3S/c16-17-18-19-10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8,16H
InChIKeyONWVCRHUCQMXGG-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.85
Rot. Bonds4

About 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole

2-phenyl-5-(trioxidanylsulfanyl)benzotriazole (PubChem CID 23539506) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole.

Molecular Properties

Compound Name2-phenyl-5-(trioxidanylsulfanyl)benzotriazole
PubChem CID23539506
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-phenyl-5-(trioxidanylsulfanyl)benzotriazole
SMILESOOOSc1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C12H9N3O3S/c16-17-18-19-10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8,16H
InChIKeyONWVCRHUCQMXGG-UHFFFAOYSA-N
XLogP2.85
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole 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 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole?
The IUPAC name of 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole (CID 23539506) is 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole.
What is the SMILES notation for 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole?
The canonical SMILES for 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole is OOOSc1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole?
The InChIKey is ONWVCRHUCQMXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-17-18-19-10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8,16H.
What are the key properties of 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole?
2-phenyl-5-(trioxidanylsulfanyl)benzotriazole has a molecular weight of 275.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trioxidanylsulfanyl)benzotriazole is sourced from PubChem (CID 23539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).