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

C₁₇H₁₃BrN₄CAS 71368-80-4353.22 g/mol

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Aryl halide Imine

Properties

Molecular formula: C₁₇H₁₃BrN₄
Molar mass: 353.22 g/mol
Exact mass: 352.0324 Da
Melting point: 272–275 °C
logP: 3.69Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

71368-80-4

SMILES

Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2

InChIKey

KCEIOBKDDQAYCM-UHFFFAOYSA-N

InChI

InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

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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-phenyl-
8-Bromo-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine

Work with 8-Bromo-1-methyl-6-phenyl-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-(2-pyridinyl)-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine39243-02-275 % similar Alprazolam28981-97-772 % similar Triazolam28911-01-557 % similar 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine28910-91-055 % similar 2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine40054-73-754 % similar Estazolam29975-16-444 % similar Midazolam59467-70-839 % similar 6-(2-Bromophenyl)-8-fluoro-4H-imidazo[1,5-A][1,4]benzodiazepine-3-carboxamide151271-08-833 % similar

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

Elsewhere

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