2-[2-[(E)-[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylhydrazinylidene]methyl]phenoxy]ethanoic acid

Systemtic Name: 2-[2-[(E)-[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylhydrazinylidene]methyl]phenoxy]ethanoic acid Openeye Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(p-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazono]methyl]phenoxy]acetic acid CAS Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]-1-oxoethyl]hydrazinylidene]methyl]phenoxy]acetic acid IUPAC Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid Traditional Name: 2-[2-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(p-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetyl]hydrazono]methyl]phenoxy]acetic acid Formula: C30H32N5O4S+ MolecularWeight: 558.67118

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)NN=CC3=CC=CC=C3OCC(=O)O)C4=CC=C(C=C4)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)N/N=C/C3=CC=CC=C3OCC(=O)O)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C30H31N5O4S/c1-20-9-15-24(16-10-20)35-28(21-11-13-23(14-12-21)30(2,3)4)33-34-29(35)40-19-26(36)32-31-17-22-7-5-6-8-25(22)39-18-27(37)38/h5-17H,18-19H2,1-4H3,(H2,32,36,37,38)/p+1/b31-17+