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

Systemtic Name: N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]-3-nitro-4-pyrrolidino-benzamide Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CC1=NN=C(N1NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C21H22N6O3S/c1-15-22-23-21(31-14-16-7-3-2-4-8-16)26(15)24-20(28)17-9-10-18(19(13-17)27(29)30)25-11-5-6-12-25/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,28)