2-[(S)-benzotriazol-1-yl-[(4-methylphenyl)amino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[(S)-benzotriazol-1-yl-[(4-methylphenyl)amino]methyl]-4-nitro-phenolate Openeye Name: 2-[(S)-benzotriazol-1-yl-(4-methylanilino)methyl]-4-nitro-phenolate CAS Name: 2-[(S)-1-benzotriazolyl-(4-methylanilino)methyl]-4-nitrophenolate IUPAC Name: 2-[(S)-benzotriazol-1-yl-(4-methylanilino)methyl]-4-nitrophenolate Traditional Name: 2-[(S)-benzotriazol-1-yl(p-toluidino)methyl]-4-nitro-phenolate Formula: C20H16N5O3- MolecularWeight: 374.37274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(C2=C(C=CC(=C2)[N+](=O)[O-])[O-])N3C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC=C(C=C1)N[C@H](C2=C(C=CC(=C2)[N+](=O)[O-])[O-])N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C20H17N5O3/c1-13-6-8-14(9-7-13)21-20(16-12-15(25(27)28)10-11-19(16)26)24-18-5-3-2-4-17(18)22-23-24/h2-12,20-21,26H,1H3/p-1/t20-/m0/s1