4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole

C9H5N5O2S — CID 63812336

IUPAC4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(-n2cncn2)ccc2scnc12
InChIInChI=1S/C9H5N5O2S/c15-14(16)9-6(13-4-10-3-12-13)1-2-7-8(9)11-5-17-7/h1-5H
InChIKeyXVTHEROPXISTAN-UHFFFAOYSA-N
MW247.24 g/mol
LogP1.79
Rot. Bonds2

About 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole

4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole (PubChem CID 63812336) has the molecular formula C9H5N5O2S and a molecular weight of 247.24 g/mol. Its IUPAC name is 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole
PubChem CID63812336
Molecular FormulaC9H5N5O2S
Molecular Weight247.24 g/mol
Exact Mass247.02
IUPAC Name4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(-n2cncn2)ccc2scnc12
InChIInChI=1S/C9H5N5O2S/c15-14(16)9-6(13-4-10-3-12-13)1-2-7-8(9)11-5-17-7/h1-5H
InChIKeyXVTHEROPXISTAN-UHFFFAOYSA-N
XLogP1.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole (CID 63812336) is 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole is O=[N+]([O-])c1c(-n2cncn2)ccc2scnc12.
What is the InChIKey of 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole?
The InChIKey is XVTHEROPXISTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O2S/c15-14(16)9-6(13-4-10-3-12-13)1-2-7-8(9)11-5-17-7/h1-5H.
What are the key properties of 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole?
4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole has a molecular weight of 247.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(1,2,4-triazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 63812336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).