4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-2-(4-morpholin-4-iumylmethyl)-5-phenyl-1,2,4-triazole-3-thione IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-4-piperonyl-1,2,4-triazole-3-thione Formula: C21H23N4O3S+ MolecularWeight: 411.49732

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H22N4O3S/c29-21-24(13-16-6-7-18-19(12-16)28-15-27-18)20(17-4-2-1-3-5-17)22-25(21)14-23-8-10-26-11-9-23/h1-7,12H,8-11,13-15H2/p+1