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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C23H25N7O3S2 MolecularWeight: 511.6197

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CCC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C23H25N7O3S2/c1-2-20-25-26-23(35-15-16-8-4-3-5-9-16)29(20)27-22(34)24-21(31)17-10-11-18(19(14-17)30(32)33)28-12-6-7-13-28/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3,(H2,24,27,31,34)