[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid

C8H5N3O3S2 — CID 653652

IUPAC[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid
SMILESO=S(=O)(O)c1nnc2sc3ccccc3n12
InChIInChI=1S/C8H5N3O3S2/c12-16(13,14)8-10-9-7-11(8)5-3-1-2-4-6(5)15-7/h1-4H,(H,12,13,14)
InChIKeyJEJBMUYQEHMPFY-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.19
Rot. Bonds1

About [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid

[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid (PubChem CID 653652) has the molecular formula C8H5N3O3S2 and a molecular weight of 255.28 g/mol. Its IUPAC name is [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid.

Molecular Properties

Compound Name[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid
PubChem CID653652
Molecular FormulaC8H5N3O3S2
Molecular Weight255.28 g/mol
Exact Mass254.98
IUPAC Name[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid
SMILESO=S(=O)(O)c1nnc2sc3ccccc3n12
InChIInChI=1S/C8H5N3O3S2/c12-16(13,14)8-10-9-7-11(8)5-3-1-2-4-6(5)15-7/h1-4H,(H,12,13,14)
InChIKeyJEJBMUYQEHMPFY-UHFFFAOYSA-N
XLogP1.19
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid?
The IUPAC name of [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid (CID 653652) is [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid.
What is the SMILES notation for [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid?
The canonical SMILES for [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid is O=S(=O)(O)c1nnc2sc3ccccc3n12.
What is the InChIKey of [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid?
The InChIKey is JEJBMUYQEHMPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3S2/c12-16(13,14)8-10-9-7-11(8)5-3-1-2-4-6(5)15-7/h1-4H,(H,12,13,14).
What are the key properties of [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid?
[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid has a molecular weight of 255.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-sulfonic acid is sourced from PubChem (CID 653652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).