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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCCC(C3)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCC[C@H](C3)O

InChI

InChI=1S/C21H30N4OS/c1-5-12-24-19(16-8-10-17(11-9-16)21(2,3)4)22-25(20(24)27)15-23-13-6-7-18(26)14-23/h5,8-11,18,26H,1,6-7,12-15H2,2-4H3/p+1/t18-/m1/s1