4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[5-(2-methyl-3-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[5-(2-methyl-3-furanyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[5-(2-methyl-3-furyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C21H17N5O4S MolecularWeight: 435.45578

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CO1)C2=NN=C(N2C3=CC=CC=C3)SCC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CO1)C2=NN=C(N2C3=CC=CC=C3)SCC4=C(C=C(C=C4)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C21H17N5O4S/c1-13-17(9-10-30-13)20-23-24-21(25(20)16-5-3-2-4-6-16)31-12-15-8-7-14(19(22)27)11-18(15)26(28)29/h2-11H,12H2,1H3,(H2,22,27)