Basic information
- CAS
83983-74-8- Standard SMILES
CN(C)CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
GDOPCQJETORZLN-UHFFFAOYSA-N- Molecular formula
- C27H28ClN5O3S
- Average molar mass
- 538.1 g/mol
- Monoisotopic mass
- 537.1601386
Names & identifiers
- Preferred name
- U 43465F
- IUPAC
- 2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine;4-methylbenzenesulfonic acid
Names & synonyms
83983-74-8U 43465FU-43465FU 43,465FU-43,465FU 434654H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine-1-ethanamine, 8-chloro-N,N-dimethyl-6-phenyl-, 4-methylbenzenesulfonateRefChem:192786GDOPCQJETORZLN-UHFFFAOYSA-NDTXSID701004248SCHEMBL106043022-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine;4-methylbenzenesulfonic acid
Show more names
8-Chloro-1-(2-(dimethylamino)ethyl)6-phenyl-4H-s-triazolo(4,3-a(1,4)benzodiazepine) p-toluene sulfonateU-43465-F4-Methylbenzene-1-sulfonic acid--2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethan-1-amine (1/1)8-chloro-1-[2-(dimethylamino)ethyl]-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine p-toluenesulfonate
Database identifiers
- CAS
83983-74-8- PubChem CID
- 134388
- DTXSID
DTXSID701004248
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 711
Related reactions
3 records
Compound notes
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