2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C8H5N3S2 — CID 692277

IUPAC2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1[nH]nc2sc3ccccc3n12
InChIInChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)
InChIKeyQTXZICUYCJDYLP-UHFFFAOYSA-N
MW207.28 g/mol
LogP2.61
Rot. Bonds

About 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 692277) has the molecular formula C8H5N3S2 and a molecular weight of 207.28 g/mol. Its IUPAC name is 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID692277
Molecular FormulaC8H5N3S2
Molecular Weight207.28 g/mol
Exact Mass206.99
IUPAC Name2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1[nH]nc2sc3ccccc3n12
InChIInChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)
InChIKeyQTXZICUYCJDYLP-UHFFFAOYSA-N
XLogP2.61
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 692277) is 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is S=c1[nH]nc2sc3ccccc3n12.
What is the InChIKey of 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is QTXZICUYCJDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12).
What are the key properties of 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 207.28 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 692277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).