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

Systemtic Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[3-(ethylthio)-5-methyl-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-(ethylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C17H21N7O3S2 MolecularWeight: 435.52374

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

Isomeric SMILES

CCSC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C17H21N7O3S2/c1-3-29-17-20-19-11(2)23(17)21-16(28)18-15(25)12-6-7-13(14(10-12)24(26)27)22-8-4-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H2,18,21,25,28)