3-but-2-ynyl-5-methyl-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-4-one; 4-methylbenzenesulfonic acid

Systemtic Name: 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-4-one; 4-methylbenzenesulfonic acid Openeye Name: 3-but-2-ynyl-5-methyl-2-piperazin-1-yl-imidazo[4,5-d]pyridazin-4-one; 4-methylbenzenesulfonic acid CAS Name: 3-but-2-ynyl-5-methyl-2-(1-piperazinyl)-4-imidazo[4,5-d]pyridazinone; 4-methylbenzenesulfonic acid IUPAC Name: 3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one; 4-methylbenzenesulfonic acid Traditional Name: 3-but-2-ynyl-5-methyl-2-piperazino-imidazo[4,5-d]pyridazin-4-one; tosylic acid Formula: C21H26N6O4S MolecularWeight: 458.53394

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(C=NN(C2=O)C)N=C1N3CCNCC3.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC#CCN1C2=C(C=NN(C2=O)C)N=C1N3CCNCC3.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C14H18N6O.C7H8O3S/c1-3-4-7-20-12-11(10-16-18(2)13(12)21)17-14(20)19-8-5-15-6-9-19;1-6-2-4-7(5-3-6)11(8,9)10/h10,15H,5-9H2,1-2H3;2-5H,1H3,(H,8,9,10)