Basic information
- CAS
85677-78-7- Standard SMILES
CSCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2- InChIKey
GAXJQSWXWFQSNG-UHFFFAOYSA-N- Molecular formula
- C18H15ClN4S
- Average molar mass
- 354.9 g/mol
- Monoisotopic mass
- 354.0705954
Names & identifiers
- Preferred name
- 4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((methylthio)methyl)-6-phenyl-
- IUPAC
- 8-chloro-1-(methylsulfanylmethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
- English name
- 8-chloro-1-[(methylsulfanyl)methyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
- Molecular formula
- C18H15ClN4S
- Molecular weight
- 354.8565
Names & synonyms
85677-78-7BRN 45619984H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-1-((methylthio)methyl)-6-phenyl-8-Chloro-1-((methylthio)methyl)-6-phenyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepineDTXSID00234949RefChem:296831DTXCID801574408-chloro-1-[(methylsulfanyl)methyl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine8-chloro-1-(methylsulfanylmethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepineOprea1_078027MLS000702747CHEMBL1453384
Show more names
NCGC00247142-01SMR000224984AE-641/30153056
Database identifiers
- CAS
85677-78-7- PubChem CID
- 1032811
- DTXSID
DTXSID00234949
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 468
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…