4-(3-methylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-(phenylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-(3-methylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5-(phenylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-benzyl-2-(morpholin-4-ium-4-ylmethyl)-4-(m-tolyl)-1,2,4-triazole-3-thione CAS Name: 4-(3-methylphenyl)-2-(4-morpholin-4-iumylmethyl)-5-(phenylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-benzyl-4-(3-methylphenyl)-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-benzyl-2-(morpholin-4-ium-4-ylmethyl)-4-(m-tolyl)-1,2,4-triazole-3-thione Formula: C21H25N4OS+ MolecularWeight: 381.5144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H24N4OS/c1-17-6-5-9-19(14-17)25-20(15-18-7-3-2-4-8-18)22-24(21(25)27)16-23-10-12-26-13-11-23/h2-9,14H,10-13,15-16H2,1H3/p+1