5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-[(2,4-dimethylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H27N4OS+ MolecularWeight: 395.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCC2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCC4)C

Isomeric SMILES

CC1=CC(=C(C=C1)OCC2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCC4)C

InChI

InChI=1S/C22H26N4OS/c1-17-10-11-20(18(2)14-17)27-15-21-23-25(16-24-12-6-7-13-24)22(28)26(21)19-8-4-3-5-9-19/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3/p+1