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

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-iumylmethyl)-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione Formula: C20H21N4O3S+ MolecularWeight: 397.47074

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

Isomeric SMILES

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

InChI

InChI=1S/C20H20N4O3S/c28-20-23(13-22-8-10-25-11-9-22)21-19(24(20)16-4-2-1-3-5-16)15-6-7-17-18(12-15)27-14-26-17/h1-7,12H,8-11,13-14H2/p+1