chempirical

4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine

C16H13ClN4SCAS 40054-68-0328.82 g/mol

Open in Covalent MOL file
SNNNNCl
Aryl halideImine

Properties

Molecular formula
C16H13ClN4S
Molar mass
328.82 g/mol
Exact mass
328.0549 Da
Melting point
153–154 °C
logP
3.90Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
40054-68-0
SMILES
CCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl
InChIKey
NQSSWDKQLVBUQN-UHFFFAOYSA-N
InChI
InChI=1S/C16H13ClN4S/c1-2-10-7-12-15(11-5-3-4-6-13(11)17)18-8-14-20-19-9-21(14)16(12)22-10/h3-7,9H,2,8H2,1H3

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Names and synonyms

2 names
  • 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine, 4-(2-chlorophenyl)-2-ethyl-
  • Metizolam

Work with 4-(2-Chlorophenyl)-2-ethyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine

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

2-Ethyl-9-methyl-4-phenyl-6H-thieno[3,2-F][1,2,4]triazolo[4,3-A][1,4]diazepine40054-73-750 % similar Estazolam29975-16-443 % similar Triazolam28911-01-541 % similar 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-A][1,4]benzodiazepine28910-91-032 % similar Delorazepam2894-67-930 % similar Chlorodiazepam2894-68-030 % similar Alprazolam28981-97-730 % similar

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

Elsewhere

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