4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(3-methoxyphenyl)-4-p-phenetyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC(=CC=C4)OC

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC(=CC=C4)OC

InChI

InChI=1S/C22H26N4O2S/c1-3-28-19-11-9-18(10-12-19)26-21(17-7-6-8-20(15-17)27-2)23-25(22(26)29)16-24-13-4-5-14-24/h6-12,15H,3-5,13-14,16H2,1-2H3/p+1