Basic information
- CAS
122033-04-9- Standard SMILES
Sc1ccc2c(c1)-n1cnnc1-c1ccccc1S2- InChIKey
GZARPHHQXRHNDY-UHFFFAOYSA-N- Molecular formula
- C14H9N3S2
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.02378965
Names & identifiers
- Preferred name
- Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol
- IUPAC
- 13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene-17-thiol
Names & synonyms
122033-04-9BRN 5571426Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine-6-thiol8-Thio-(1,2,4)-triazolo(4,3-d)(b,e)-1,4-dibenzothiazepineDTXSID40153483RefChem:337136DTXCID2075974Dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine-6-thiol
Database identifiers
- CAS
122033-04-9- PubChem CID
- 3078639
- DTXSID
DTXSID40153483
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 341
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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