3-[(4-methoxyphenyl)methyl]-7-nitro-5-phenyl-4H-1,3,4-benzotriazepine-2-thione

Systemtic Name: 3-[(4-methoxyphenyl)methyl]-7-nitro-5-phenyl-4H-1,3,4-benzotriazepine-2-thione Openeye Name: 3-[(4-methoxyphenyl)methyl]-7-nitro-5-phenyl-4H-1,3,4-benzotriazepine-2-thione CAS Name: 3-[(4-methoxyphenyl)methyl]-7-nitro-5-phenyl-4H-1,3,4-benzotriazepine-2-thione IUPAC Name: 3-[(4-methoxyphenyl)methyl]-7-nitro-5-phenyl-4H-1,3,4-benzotriazepine-2-thione Traditional Name: 7-nitro-3-p-anisyl-5-phenyl-4H-1,3,4-benzotriazepine-2-thione Formula: C22H18N4O3S MolecularWeight: 418.46832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN2C(=S)N=C3C=CC(=CC3=C(N2)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)CN2C(=S)N=C3C=CC(=CC3=C(N2)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H18N4O3S/c1-29-18-10-7-15(8-11-18)14-25-22(30)23-20-12-9-17(26(27)28)13-19(20)21(24-25)16-5-3-2-4-6-16/h2-13,24H,14H2,1H3