4-[(3-bromanyl-5-methoxy-4-phenylmethoxy-phenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

Systemtic Name: 4-[(3-bromanyl-5-methoxy-4-phenylmethoxy-phenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione Openeye Name: 4-[(4-benzyloxy-3-bromo-5-methoxy-phenyl)methylamino]-3-(4-pyridyl)-1H-1,2,4-triazole-5-thione CAS Name: 4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione IUPAC Name: 4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione Traditional Name: 4-[(4-benzoxy-3-bromo-5-methoxy-benzyl)amino]-3-(4-pyridyl)-1H-1,2,4-triazole-5-thione Formula: C22H20BrN5O2S MolecularWeight: 498.3955

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CNN2C(=NNC2=S)C3=CC=NC=C3)Br)OCC4=CC=CC=C4

Isomeric SMILES

COC1=C(C(=CC(=C1)CNN2C(=NNC2=S)C3=CC=NC=C3)Br)OCC4=CC=CC=C4

InChI

InChI=1S/C22H20BrN5O2S/c1-29-19-12-16(11-18(23)20(19)30-14-15-5-3-2-4-6-15)13-25-28-21(26-27-22(28)31)17-7-9-24-10-8-17/h2-12,25H,13-14H2,1H3,(H,27,31)