chempirical

8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine

C17H12ClFN4CAS 28910-91-0326.76 g/mol

Open in Covalent MOL file
NNNClFN
Aryl halideImine

Properties

Molecular formula
C17H12ClFN4
Molar mass
326.76 g/mol
Exact mass
326.0735 Da
logP
3.72Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
28910-91-0
SMILES
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIKey
MPZVLJCMGPYWQQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H12ClFN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

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Names and synonyms

4 names
  • 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-
  • 4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-(o-fluorophenyl)-1-methyl-
  • 8-Chloro-1-methyl-6-(o-fluorophenyl)-4H-s-triazolo[4,3-a][1,4]benzodiazepine
  • Ro 11-5073/000

Work with 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Triazolam28911-01-580 % similar Alprazolam28981-97-776 % similar Midazolam59467-70-873 % similar Midazolam maleate59467-94-661 % similar 8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine71368-80-455 % similar 8-Bromo-1-methyl-6-(2-pyridinyl)-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine39243-02-251 % similar Estazolam29975-16-448 % similar Desalkylflurazepam2886-65-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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