N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-1-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanimine

Systemtic Name: N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-1-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanimine Openeye Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-yl-phenyl)methanimine CAS Name: N-[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-1-[3-nitro-4-(1-pyrrolidinyl)phenyl]methanimine IUPAC Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine Traditional Name: [3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]-(3-nitro-4-pyrrolidino-benzylidene)amine Formula: C21H22N6O2S MolecularWeight: 422.50338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1N=CC2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CC1=NN=C(N1N=CC2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C21H22N6O2S/c1-16-23-24-21(30-15-17-7-3-2-4-8-17)26(16)22-14-18-9-10-19(20(13-18)27(28)29)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12,15H2,1H3