N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]sulfanyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]methyl]-4-nitro-benzamide

Systemtic Name: N-[[5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]sulfanyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]methyl]-4-nitro-benzamide Openeye Name: N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitro-benzamide CAS Name: N-[[5-[[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]-4-(phenylmethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide IUPAC Name: N-[[4-benzyl-5-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide Traditional Name: N-[[4-benzyl-5-[[2-[3,5-bis(4-methoxyphenyl)-2-pyrazolin-1-yl]-2-keto-ethyl]thio]-1,2,4-triazol-3-yl]methyl]-4-nitro-benzamide Formula: C36H33N7O6S MolecularWeight: 691.75552

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)CNC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)OC

Isomeric SMILES

COC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)CNC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)OC

InChI

InChI=1S/C36H33N7O6S/c1-48-29-16-10-25(11-17-29)31-20-32(26-12-18-30(49-2)19-13-26)42(40-31)34(44)23-50-36-39-38-33(41(36)22-24-6-4-3-5-7-24)21-37-35(45)27-8-14-28(15-9-27)43(46)47/h3-19,32H,20-23H2,1-2H3,(H,37,45)