5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole

Systemtic Name: 5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole Openeye Name: 5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole CAS Name: 5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole IUPAC Name: 5-methylsulfonyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole Traditional Name: 5-mesyl-3-nitro-1-(3-phenylpropyl)-1,2,4-triazole Formula: C12H14N4O4S MolecularWeight: 310.32896

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC(=NN1CCCC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=NC(=NN1CCCC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H14N4O4S/c1-21(19,20)12-13-11(16(17)18)14-15(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3