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

Systemtic Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C16H19N7O3S2 MolecularWeight: 421.49716

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SC

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])SC

InChI

InChI=1S/C16H19N7O3S2/c1-10-18-19-16(28-2)22(10)20-15(27)17-14(24)11-5-6-12(13(9-11)23(25)26)21-7-3-4-8-21/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,20,24,27)