methyl 8-chloro-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carboxylate
Basic information
- CAS
64444-92-4- Standard SMILES
COC(=O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=[N+]([O-])C2- InChIKey
OLEHRAKSNYCEFQ-UHFFFAOYSA-N- Molecular formula
- C18H13ClN4O3
- Average molar mass
- 368.8 g/mol
- Monoisotopic mass
- 368.067618
Names & identifiers
- Preferred name
- methyl 8-chloro-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carboxylate
- IUPAC
- methyl 8-chloro-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carboxylate
Names & synonyms
64444-92-4NSC303008methyl 8-chloro-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium-1-carboxylateDTXSID70316403ZINC01567274NSC-303008Methyl 8-chloro-5-oxo-6-phenyl-4H-5lambda~5~-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
Database identifiers
- CAS
64444-92-4- PubChem CID
- 327555
- DTXSID
DTXSID70316403
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 85.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 581
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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