(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol

C15H9ClN4O3S — CID 126279189

IUPAC(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)n1nc(-c3cccc(Cl)c3)nc1S2
InChIInChI=1S/C15H9ClN4O3S/c16-9-3-1-2-8(6-9)13-17-15-19(18-13)14(21)11-7-10(20(22)23)4-5-12(11)24-15/h1-7,14,21H/t14-/m1/s1
InChIKeyPCPFCAMWBMFVNP-CQSZACIVSA-N
MW360.78 g/mol
LogP3.51
Rot. Bonds2

About (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol

(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol (PubChem CID 126279189) has the molecular formula C15H9ClN4O3S and a molecular weight of 360.78 g/mol. Its IUPAC name is (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol.

Molecular Properties

Compound Name(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
PubChem CID126279189
Molecular FormulaC15H9ClN4O3S
Molecular Weight360.78 g/mol
Exact Mass360.01
IUPAC Name(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)n1nc(-c3cccc(Cl)c3)nc1S2
InChIInChI=1S/C15H9ClN4O3S/c16-9-3-1-2-8(6-9)13-17-15-19(18-13)14(21)11-7-10(20(22)23)4-5-12(11)24-15/h1-7,14,21H/t14-/m1/s1
InChIKeyPCPFCAMWBMFVNP-CQSZACIVSA-N
XLogP3.51
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(3-chlorophenyl)-6-nitro-[1,2,4]triazolo[1,5-a]pyridine
CID 82566512
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3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555316
2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357957
3-[(2-bromophenyl)methyl]-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555315
2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3319606
(5Z)-2-(3-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1423923
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1423592
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
3-(3-chlorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4019238
7-(2,3-dichlorophenyl)-5-methyl-2-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723287

Frequently Asked Questions

What is the IUPAC name of (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol?
The IUPAC name of (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol (CID 126279189) is (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol.
What is the SMILES notation for (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol?
The canonical SMILES for (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol is O=[N+]([O-])c1ccc2c(c1)[C@@H](O)n1nc(-c3cccc(Cl)c3)nc1S2.
What is the InChIKey of (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol?
The InChIKey is PCPFCAMWBMFVNP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H9ClN4O3S/c16-9-3-1-2-8(6-9)13-17-15-19(18-13)14(21)11-7-10(20(22)23)4-5-12(11)24-15/h1-7,14,21H/t14-/m1/s1.
What are the key properties of (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol?
(9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol has a molecular weight of 360.78 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-2-(3-chlorophenyl)-7-nitro-9H-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-ol is sourced from PubChem (CID 126279189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).