6-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)-3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: 6-(5-chloranyl-3-methyl-1-phenyl-pyrazol-4-yl)-3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 3-benzylsulfanyl-6-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 6-(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-3-(phenylmethylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 3-benzylsulfanyl-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 3-(benzylthio)-6-(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C27H21ClN6OS MolecularWeight: 513.01324

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SCC5=CC=CC=C5)Cl)C6=CC=CC=C6

Isomeric SMILES

CC1=NN(C(=C1C2NC3=CC=CC=C3C4=C(O2)N=C(N=N4)SCC5=CC=CC=C5)Cl)C6=CC=CC=C6

InChI

InChI=1S/C27H21ClN6OS/c1-17-22(24(28)34(33-17)19-12-6-3-7-13-19)25-29-21-15-9-8-14-20(21)23-26(35-25)30-27(32-31-23)36-16-18-10-4-2-5-11-18/h2-15,25,29H,16H2,1H3