3-nitro-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzaldehyde

Systemtic Name: 3-nitro-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]benzaldehyde Openeye Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzaldehyde CAS Name: 3-nitro-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]thio]benzaldehyde IUPAC Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzaldehyde Traditional Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)thio]-3-nitro-benzaldehyde Formula: C16H12N4O3S MolecularWeight: 340.35648

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NC(=NN2)SC3=C(C=C(C=C3)C=O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC2=NC(=NN2)SC3=C(C=C(C=C3)C=O)[N+](=O)[O-]

InChI

InChI=1S/C16H12N4O3S/c21-10-12-6-7-14(13(8-12)20(22)23)24-16-17-15(18-19-16)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,17,18,19)