chempirical

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

C16H12BrN5CAS 39243-02-2354.21 g/mol

Open in Covalent MOL file
NNNBrNN
Aryl halideImine

Properties

Molecular formula
C16H12BrN5
Molar mass
354.21 g/mol
Exact mass
353.0276 Da
Melting point
253–255 °C
logP
3.08Crippen estimate
Polar surface area
56.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
39243-02-2
SMILES
Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey
BGRWSFIQQPVEML-UHFFFAOYSA-N
InChI
InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3

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Names and synonyms

2 names
  • 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-1-methyl-6-(2-pyridinyl)-
  • Pyrazolam

Work with 8-Bromo-1-methyl-6-(2-pyridinyl)-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

8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine71368-80-475 % similar Alprazolam28981-97-754 % similar Triazolam28911-01-552 % similar 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine28910-91-051 % similar 2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine40054-73-741 % similar Midazolam59467-70-838 % similar Midazolam maleate59467-94-633 % similar Estazolam29975-16-432 % similar

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

Elsewhere

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