(E)-3-azanyl-2-[2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoyl]but-2-enenitrile

Systemtic Name: (E)-3-azanyl-2-[2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoyl]but-2-enenitrile Openeye Name: (E)-3-amino-2-[2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile CAS Name: (E)-3-amino-2-[2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]-2-butenenitrile IUPAC Name: (E)-3-amino-2-[2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile Traditional Name: (E)-3-amino-2-[2-[[4-(4-phenoxyphenyl)-5-veratryl-1,2,4-triazol-3-yl]thio]acetyl]but-2-enenitrile Formula: C29H27N5O4S MolecularWeight: 541.62078

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC3=CC=CC=C3)CC4=CC(=C(C=C4)OC)OC)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)CSC1=NN=C(N1C2=CC=C(C=C2)OC3=CC=CC=C3)CC4=CC(=C(C=C4)OC)OC)/N

InChI

InChI=1S/C29H27N5O4S/c1-19(31)24(17-30)25(35)18-39-29-33-32-28(16-20-9-14-26(36-2)27(15-20)37-3)34(29)21-10-12-23(13-11-21)38-22-7-5-4-6-8-22/h4-15H,16,18,31H2,1-3H3/b24-19+