Basic information
- CAS
115764-99-3- Standard SMILES
COc1ccc(C2=NCc3nnc(CSC)n3-c3ccc(Cl)cc32)cc1Cl- InChIKey
BBXXHKXXVFOSLK-UHFFFAOYSA-N- Molecular formula
- C19H16Cl2N4OS
- Average molar mass
- 419.3 g/mol
- Monoisotopic mass
- 418.0421877
Names & identifiers
- Preferred name
- 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(3-chloro-4-methoxyphenyl)-1-((methylthio)methyl)-
- IUPAC
- 8-chloro-6-(3-chloro-4-methoxyphenyl)-1-(methylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Names & synonyms
BRN 4589647115764-99-34H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(3-chloro-4-methoxyphenyl)-1-((methylthio)methyl)-DTXSID20151184RefChem:296850DTXCID40736752-chloro-4-{8-chloro-1-[(methylsulfanyl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl}phenyl methyl etherAE-641/301110038-Chloro-6-(3-chloro-4-methoxyphenyl)-1-[(methylsulfanyl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Database identifiers
- CAS
115764-99-3- PubChem CID
- 3087696
- DTXSID
DTXSID20151184
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 77.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 554
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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