4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C21H31N4O2S+ MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)C[NH+]4CCCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)C[NH+]4CCCC4)OC

InChI

InChI=1S/C21H30N4O2S/c1-26-18-11-10-16(14-19(18)27-2)20-22-24(15-23-12-6-7-13-23)21(28)25(20)17-8-4-3-5-9-17/h10-11,14,17H,3-9,12-13,15H2,1-2H3/p+1