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

C15H9ClN4O2S — CID 24847195

IUPAC7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C15H9ClN4O2S/c16-10-3-6-12-13(7-10)23-8-14-17-18-15(19(12)14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyDWLXSZCWQBQQPD-UHFFFAOYSA-N
MW344.78 g/mol
LogP4.10
Rot. Bonds2

About 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (PubChem CID 24847195) has the molecular formula C15H9ClN4O2S and a molecular weight of 344.78 g/mol. Its IUPAC name is 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.

Molecular Properties

Compound Name7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
PubChem CID24847195
Molecular FormulaC15H9ClN4O2S
Molecular Weight344.78 g/mol
Exact Mass344.01
IUPAC Name7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C15H9ClN4O2S/c16-10-3-6-12-13(7-10)23-8-14-17-18-15(19(12)14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyDWLXSZCWQBQQPD-UHFFFAOYSA-N
XLogP4.10
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 54.10
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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Related Compounds

4H-s-Triazolo(3,4-c)(1,4)benzothiazine, 1-phenyl-
CID 2816686
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(4-chlorophenyl)-
CID 2816775
1-(2-chlorophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2816683
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-phenyl-
CID 3062854
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-nitro-1-phenyl-
CID 3062858
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 7-chloro-1-(4-chlorophenyl)-
CID 24847191
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 7-chloro-1-(2,4-dichlorophenyl)-
CID 24847192
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 7-chloro-1-phenyl-
CID 24847196
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(2,4-dichlorophenyl)-
CID 24847200
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 1-(4-nitrophenyl)-
CID 24847203
1-(3-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 2816776
1-(2,5-dichlorophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
CID 4848417

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The IUPAC name of 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine (CID 24847195) is 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine.
What is the SMILES notation for 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The canonical SMILES for 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is O=[N+]([O-])c1ccc(-c2nnc3n2-c2ccc(Cl)cc2SC3)cc1.
What is the InChIKey of 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
The InChIKey is DWLXSZCWQBQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O2S/c16-10-3-6-12-13(7-10)23-8-14-17-18-15(19(12)14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2.
What are the key properties of 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine?
7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine has a molecular weight of 344.78 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-nitrophenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine is sourced from PubChem (CID 24847195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).