N-(2-methyl-4-pyrrolidin-1-yl-phenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide

Systemtic Name: N-(2-methyl-4-pyrrolidin-1-yl-phenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-(2-methyl-4-pyrrolidin-1-yl-phenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[2-methyl-4-(1-pyrrolidinyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-(2-methyl-4-pyrrolidin-1-ylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-(2-methyl-4-pyrrolidino-phenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N2CCCC2)NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)N2CCCC2)NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C21H22N6O3S/c1-14-11-16(26-9-3-4-10-26)6-7-17(14)23-20(28)15-5-8-19(18(12-15)27(29)30)31-21-24-22-13-25(21)2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,28)