1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

C15H10N4O2S — CID 24847203

IUPAC1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1
InChIInChI=1S/C15H10N4O2S/c20-19(21)11-7-5-10(6-8-11)15-17-16-14-9-22-13-4-2-1-3-12(13)18(14)15/h1-8H,9H2
InChIKeyMJUVSSBGGYAPFB-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.45
Rot. Bonds2

About 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 24847203) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID24847203
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1
InChIInChI=1S/C15H10N4O2S/c20-19(21)11-7-5-10(6-8-11)15-17-16-14-9-22-13-4-2-1-3-12(13)18(14)15/h1-8H,9H2
InChIKeyMJUVSSBGGYAPFB-UHFFFAOYSA-N
XLogP3.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine 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-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 24847203) is 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is O=[N+]([O-])c1ccc(-c2nnc3n2-c2ccccc2SC3)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is MJUVSSBGGYAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c20-19(21)11-7-5-10(6-8-11)15-17-16-14-9-22-13-4-2-1-3-12(13)18(14)15/h1-8H,9H2.
What are the key properties of 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 310.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 24847203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).