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Chemical Product CAS:40054-69-16H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine,4-(2-chlorophenyl)-2-ethyl-9-methyl-

CAS:40054-69-1
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine,4-(2-chlorophenyl)-2-ethyl-9-methyl-

  • CAS No:

    40054-69-1
  • Name:

    6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine,4-(2-chlorophenyl)-2-ethyl-9-methyl-
  • Molecular Formula:

    C17H15ClN4S
  • Molecular Weight:

    342.87
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6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]di ( CASNO:40054-69-1 )

Identification and Related Records
Name:
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine,4-(2-chlorophenyl)-2-ethyl-9-methyl-
CAS Registry number:
40054-69-1
Synonyms:
AHR 3219
Depas
Etizolam
Y 7131
Etizolam
Sedekopan
Molecular Formula:
C17H15ClN4S
Molecular Weight:
342.87
Inchi:
InChI=1/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
InChIKey:
VMZUTJCNQWMAGF-UHFFFAOYSA-N
Canonical SMILES:
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
Chemical and Physical Properties
Density:
1.43g/cm3
Melting Point:
147-148 °C
Boiling Point:
545.3°Cat760mmHg
Refractive Index:
1.733
Flash Point:
283.6°C
Computed Properties:
Molecular Weight:342.8458 [g/mol]
Molecular Formula:C17H15ClN4S
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:342.070595
MonoIsotopic Mass:342.070595
Topological Polar Surface Area:71.3
Heavy Atom Count:23
Formal Charge:0
Complexity:474
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:2.2
Conformer Sampling RMSD:0.6
CID Conformer Count:7
Safety and Handling
Safety:
Moderately toxic by ingestion and intraperitoneal routes. Experimental teratogenic and reproductive effects. When heated to decomposition it emits toxic fumes of Cl−, SOx, and NOx.
Biomedical Effects and Toxicity
Pharmacological Action:
- A traditional grouping of drugs said to have a soothing or calming effect on mood, thought, or behavior. Included here are the ANTI-ANXIETY AGENTS (minor tranquilizers), ANTIMANIC AGENTS, and the ANTIPSYCHOTIC AGENTS (major tranquilizers). These drugs act by different mechanisms and are used for different therapeutic purposes.
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