5-(4-tert-butylphenyl)-2-[(4-oxidanylpiperidin-1-ium-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-tert-butylphenyl)-2-[(4-oxidanylpiperidin-1-ium-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-5-(4-tert-butylphenyl)-2-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(4-tert-butylphenyl)-2-[(4-hydroxy-1-piperidin-1-iumyl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione IUPAC Name: 5-(4-tert-butylphenyl)-2-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-5-(4-tert-butylphenyl)-2-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C21H31N4OS+ MolecularWeight: 387.56204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)O

InChI

InChI=1S/C21H30N4OS/c1-5-12-24-19(16-6-8-17(9-7-16)21(2,3)4)22-25(20(24)27)15-23-13-10-18(26)11-14-23/h5-9,18,26H,1,10-15H2,2-4H3/p+1