4-[[4-azanyl-5-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-azanyl-5-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[4-amino-5-[(2-isopropyl-5-methyl-phenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[4-amino-5-[(2-isopropyl-5-methyl-phenoxy)methyl]-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C21H24N6O4S MolecularWeight: 456.51806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)C)OCC2=NN=C(N2N)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)C)OCC2=NN=C(N2N)SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C21H24N6O4S/c1-12(2)16-7-4-13(3)8-18(16)31-10-19-24-25-21(26(19)23)32-11-15-6-5-14(20(22)28)9-17(15)27(29)30/h4-9,12H,10-11,23H2,1-3H3,(H2,22,28)