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

Systemtic Name: 5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C26H33N4OS+ MolecularWeight: 449.63142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)OCC3=NN(C(=S)N3C4=CC=CC=C4)C[NH+]5CCCC5

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)OCC3=NN(C(=S)N3C4=CC=CC=C4)C[NH+]5CCCC5

InChI

InChI=1S/C26H32N4OS/c32-26-29(20-28-17-7-8-18-28)27-25(30(26)23-11-5-2-6-12-23)19-31-24-15-13-22(14-16-24)21-9-3-1-4-10-21/h2,5-6,11-16,21H,1,3-4,7-10,17-20H2/p+1