1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide

C8H5BrF3N3O3 — CID 175781284

IUPAC1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide
SMILESBr.[O-][n+]1cn[n+]([O-])c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C8H4F3N3O3.BrH/c9-8(10,11)17-5-1-2-6-7(3-5)14(16)12-4-13(6)15;/h1-4H;1H
InChIKeyVWAWQQWQVPBMCM-UHFFFAOYSA-N
MW328.04 g/mol
LogP0.98
Rot. Bonds1

About 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide

1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide (PubChem CID 175781284) has the molecular formula C8H5BrF3N3O3 and a molecular weight of 328.04 g/mol. Its IUPAC name is 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide.

Molecular Properties

Compound Name1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide
PubChem CID175781284
Molecular FormulaC8H5BrF3N3O3
Molecular Weight328.04 g/mol
Exact Mass326.95
IUPAC Name1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide
SMILESBr.[O-][n+]1cn[n+]([O-])c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C8H4F3N3O3.BrH/c9-8(10,11)17-5-1-2-6-7(3-5)14(16)12-4-13(6)15;/h1-4H;1H
InChIKeyVWAWQQWQVPBMCM-UHFFFAOYSA-N
XLogP0.98
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide 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 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide?
The IUPAC name of 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide (CID 175781284) is 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide.
What is the SMILES notation for 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide?
The canonical SMILES for 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide is Br.[O-][n+]1cn[n+]([O-])c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide?
The InChIKey is VWAWQQWQVPBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O3.BrH/c9-8(10,11)17-5-1-2-6-7(3-5)14(16)12-4-13(6)15;/h1-4H;1H.
What are the key properties of 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide?
1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide has a molecular weight of 328.04 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxido-7-(trifluoromethoxy)-1,2,4-benzotriazine-1,4-diium;hydrobromide is sourced from PubChem (CID 175781284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).