Basic information
- CAS
442642-41-3- Standard SMILES
CCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Br)c1OCC- InChIKey
IWNZGBNSKJVBBH-UHFFFAOYSA-N- Molecular formula
- C21H21BrN4O3S
- Average molar mass
- 489.4 g/mol
- Monoisotopic mass
- 488.05177
Names & identifiers
- Preferred name
- 6-(3-Bromo-4,5-diethoxyphenyl)-6,7-dihydro-3-(methylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepine
- IUPAC
- 6-(3-bromo-4,5-diethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Names & synonyms
442642-41-36-(3-Bromo-4,5-diethoxyphenyl)-6,7-dihydro-3-(methylthio)-1,2,4-triazino[5,6-d][3,1]benzoxazepine6-(3-Bromo-4,5-diethoxyphenyl)-6,7-dihydro-3-(methylthio)-1,2,4-triazino(5,6-d)(3,1)benzoxazepineRefChem:3065626-(3-bromo-4,5-diethoxyphenyl)-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepineDTXSID001115888STL169914AKOS000350395AKOS021667560EU-0079818SR-01000502722SR-01000502722-1
Database identifiers
- CAS
442642-41-3- PubChem CID
- 16002005
- DTXSID
DTXSID001115888
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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