s-Triazolo(3,4-b)benzothiazole-3-thiol
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Basic information
- CAS
6957-85-3- Standard SMILES
S=c1[nH]nc2sc3ccccc3n12- InChIKey
QTXZICUYCJDYLP-UHFFFAOYSA-N- Molecular formula
- C8H5N3S2
- Average molar mass
- 207.3 g/mol
- Monoisotopic mass
- 206.99248952
Names & identifiers
- Preferred name
- s-Triazolo(3,4-b)benzothiazole-3-thiol
- IUPAC
- 2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
- English name
- 2H-BENZO[4,5]THIAZOLO[2,3-C][1,2,4]TRIAZOLE-3-THIONE
- Molecular formula
- C8H5N3S2
- Molecular weight
- 207.28
Names & synonyms
6957-85-3s-Triazolo(3,4-b)benzothiazole-3-thiol1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thioneNSC 652991,2,4-Triazolo(3,4-b)benzothiazole-3(2H)-thioneDTXSID40219836s-Triazolo[3,4-b]benzothiazole-3-thiolRefChem:379754DTXCID90142327benzo[4,5]thiazolo[2,3-c][1,2,4]triazole-3-thiolbenzo[4,5]thiazolo[2,3-c][1,2,4]triazole-3(2H)-thione[1,2,4]triazolo[3,4-b][1,3]benzothiazole-3-thiol
Show more names
2H-[1,2,4]triazolo[5,4-b][1,3]benzothiazole-1-thione2H-BENZO[4,5]THIAZOLO[2,3-C][1,2,4]TRIAZOLE-3-THIONE
2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thioneMLS0026935061,2,4-Triazolo[3,4-b]benzothiazole-3-thiol[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thiolF0239-0182F1983-0004[1,2,4]triazolo[3,4-b][1,3]benzothiazole-3(2H)-thioneNSC65299
Database identifiers
- CAS
6957-85-3- PubChem CID
- 692277
- DTXSID
DTXSID40219836- ChEMBL
CHEMBL1721525- Nikkaji
- J49.191H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 85 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Melting point
- 255 °C · 255 °C (decomp)(Solv: benzene (71-43-2))
- Boiling point
- 339.6 · 339.6±25.0 °C(Predicted)
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- pka
- 4.31 · 4.31±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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