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BEA

Summary
Name:5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
Synonyms:TRICYCLAZOLE
Formula:C9 H8 N3 S
Formal charge:1
Formula weight:190.245 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium
OpenEye OEToolkits1.5.08-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n2[nH+]c3sc1c(c(ccc1)C)n3c2
SMILES_CANONICALCACTVS3.341Cc1cccc2sc3[nH+]ncn3c12
SMILESCACTVS3.341Cc1cccc2sc3[nH+]ncn3c12
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1cccc2c1n3cn[nH+]c3s2
SMILESOpenEye OEToolkits1.5.0Cc1cccc2c1n3cn[nH+]c3s2
InChIInChI1.03InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1
InChIKeyInChI1.03DQJCHOQLCLEDLL-UHFFFAOYSA-O

225158

PDB entries from 2024-09-18

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