4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C23H25N5O3S MolecularWeight: 451.5413

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O3S/c1-5-12-27-21(15-8-10-18(11-9-15)23(2,3)4)25-26-22(27)32-14-17-7-6-16(20(24)29)13-19(17)28(30)31/h5-11,13H,1,12,14H2,2-4H3,(H2,24,29)