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

C15H10N4O2S — CID 2816776

IUPAC1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2-c2ccccc2SC3)c1
InChIInChI=1S/C15H10N4O2S/c20-19(21)11-5-3-4-10(8-11)15-17-16-14-9-22-13-7-2-1-6-12(13)18(14)15/h1-8H,9H2
InChIKeyAEPBTXBLPCDGKE-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.45
Rot. Bonds2

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

1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 2816776) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID2816776
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1cccc(-c2nnc3n2-c2ccccc2SC3)c1
InChIInChI=1S/C15H10N4O2S/c20-19(21)11-5-3-4-10(8-11)15-17-16-14-9-22-13-7-2-1-6-12(13)18(14)15/h1-8H,9H2
InChIKeyAEPBTXBLPCDGKE-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 2816776) is 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is O=[N+]([O-])c1cccc(-c2nnc3n2-c2ccccc2SC3)c1.
What is the InChIKey of 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is AEPBTXBLPCDGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c20-19(21)11-5-3-4-10(8-11)15-17-16-14-9-22-13-7-2-1-6-12(13)18(14)15/h1-8H,9H2.
What are the key properties of 1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
1-(3-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-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 2816776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).