2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-3-nitro-phenyl)ethanone

Systemtic Name: 2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-3-nitro-phenyl)ethanone Openeye Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitro-phenyl)ethanone CAS Name: 2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methyl-3-nitrophenyl)ethanone IUPAC Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone Traditional Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)thio]-1-(4-methyl-3-nitro-phenyl)ethanone Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O3S/c1-14-7-8-17(11-18(14)25(27)28)19(26)13-29-21-23-22-20(16-9-10-16)24(21)12-15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3