1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one

C14H10N6O2 — CID 21388241

IUPAC1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one
SMILESO=c1nc2ccccc2[n+]([O-])[nH]1.c1ccc2nncnc2c1
InChIInChI=1S/C7H5N3O2.C7H5N3/c11-7-8-5-3-1-2-4-6(5)10(12)9-7;1-2-4-7-6(3-1)8-5-9-10-7/h1-4H,(H,8,9,11);1-5H
InChIKeyAPIYYKDORNJJOH-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.58
Rot. Bonds

About 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one

1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one (PubChem CID 21388241) has the molecular formula C14H10N6O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one.

Molecular Properties

Compound Name1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one
PubChem CID21388241
Molecular FormulaC14H10N6O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one
SMILESO=c1nc2ccccc2[n+]([O-])[nH]1.c1ccc2nncnc2c1
InChIInChI=1S/C7H5N3O2.C7H5N3/c11-7-8-5-3-1-2-4-6(5)10(12)9-7;1-2-4-7-6(3-1)8-5-9-10-7/h1-4H,(H,8,9,11);1-5H
InChIKeyAPIYYKDORNJJOH-UHFFFAOYSA-N
XLogP0.58
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one 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 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one?
The IUPAC name of 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one (CID 21388241) is 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one.
What is the SMILES notation for 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one?
The canonical SMILES for 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one is O=c1nc2ccccc2[n+]([O-])[nH]1.c1ccc2nncnc2c1.
What is the InChIKey of 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one?
The InChIKey is APIYYKDORNJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C7H5N3/c11-7-8-5-3-1-2-4-6(5)10(12)9-7;1-2-4-7-6(3-1)8-5-9-10-7/h1-4H,(H,8,9,11);1-5H.
What are the key properties of 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one?
1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one has a molecular weight of 294.27 g/mol, XLogP of 0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-benzotriazine;1-oxido-2H-1,2,4-benzotriazin-1-ium-3-one is sourced from PubChem (CID 21388241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).