3-(2H-1,3-Benzodioxol-5-yl)-6-(3-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Basic information
- CAS
6785-12-2- Standard SMILES
Brc1cccc(C2=CSc3nnc(-c4ccc5c(c4)OCO5)n3N2)c1- InChIKey
ASCMDLLIAZKEAC-UHFFFAOYSA-N- Molecular formula
- C17H11BrN4O2S
- Average molar mass
- 415.3 g/mol
- Monoisotopic mass
- 413.97861
Names & identifiers
- Preferred name
- 3-(2H-1,3-Benzodioxol-5-yl)-6-(3-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Names & synonyms
6785-12-2DTXSID404110153-(2H-1,3-Benzodioxol-5-yl)-6-(3-bromophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Database identifiers
- CAS
6785-12-2- PubChem CID
- 5220809
- DTXSID
DTXSID40411015
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 86.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 539
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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