2JX

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Summary

Name:5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Formula:C10 H9 N3 O2 S
Formal charge:0
Molecular weight:235.262 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
OpenEye OEToolkits1.7.63-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,4-dihydro-1,2,4-triazole-5-thione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C1NN=C(N1)C2Oc3ccccc3OC2
InChIInChI1.03InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
InChIKeyInChI1.03WDUGNJIRKJHDNF-QMMMGPOBSA-N
SMILES_CANONICALCACTVS3.385S=C1NN=C(N1)[C@@H]2COc3ccccc3O2
SMILESCACTVS3.385S=C1NN=C(N1)[CH]2COc3ccccc3O2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3
167132
PDB entries from 2020-07-29