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08H

Summary
Name:8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Synonyms:ALPRAZOLAM
Formula:C17 H13 Cl N4
Formal charge:0
Formula weight:308.765 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.018-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
OpenEye OEToolkits1.7.28-chloranyl-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4
InChIInChI1.03InChI=1S/C17H13ClN4/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
InChIKeyInChI1.03VREFGVBLTWBCJP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
SMILESCACTVS3.370Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
SMILESOpenEye OEToolkits1.7.2Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl

218500

PDB entries from 2024-04-17

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