Basic information
- CAS
115765-00-9- Standard SMILES
COc1ccc(C2=NCc3nnc(CSC)n3-c3ccc(Cl)cc32)cc1OC- InChIKey
HLGKYSNIPGJMBD-UHFFFAOYSA-N- Molecular formula
- C20H19ClN4O2S
- Average molar mass
- 414.9 g/mol
- Monoisotopic mass
- 414.0917247
Names & identifiers
- Preferred name
- 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(3,4-dimethoxyphenyl)-1-((methylthio)methyl)-
- IUPAC
- 8-chloro-6-(3,4-dimethoxyphenyl)-1-(methylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Names & synonyms
BRN 45904954H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(3,4-dimethoxyphenyl)-1-((methylthio)methyl)-115765-00-98-Chloro-6-(3,4-dimethoxyphenyl)-1-(methylthiomethyl)-4H-5-triazolo(4,3-a)-1,4-benzodiazepineDTXSID80151185RefChem:296849DTXCID90736768-Chloro-6-(3,4-dimethoxyphenyl)-1-[(methylsulfanyl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Database identifiers
- CAS
115765-00-9- PubChem CID
- 3087697
- DTXSID
DTXSID80151185
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 568
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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