2-(8-bromanyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-4-heptyl-5-methyl-1H-pyrazol-3-one

Systemtic Name: 2-(8-bromanyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-4-heptyl-5-methyl-1H-pyrazol-3-one Openeye Name: 2-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-4-heptyl-5-methyl-1H-pyrazol-3-one CAS Name: 2-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-4-heptyl-5-methyl-1H-pyrazol-3-one IUPAC Name: 2-(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)-4-heptyl-5-methyl-1H-pyrazol-3-one Traditional Name: 2-(8-bromo-5H-[1,2,4]triazin[5,6-b]indol-3-yl)-4-heptyl-5-methyl-3-pyrazolin-3-one Formula: C20H23BrN6O MolecularWeight: 443.34022

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=C(NN(C1=O)C2=NC3=C(C4=C(N3)C=CC(=C4)Br)N=N2)C

Isomeric SMILES

CCCCCCCC1=C(NN(C1=O)C2=NC3=C(C4=C(N3)C=CC(=C4)Br)N=N2)C

InChI

InChI=1S/C20H23BrN6O/c1-3-4-5-6-7-8-14-12(2)26-27(19(14)28)20-23-18-17(24-25-20)15-11-13(21)9-10-16(15)22-18/h9-11,26H,3-8H2,1-2H3,(H,22,23,25)