4-methylbenzenesulfonic acid; 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile

Systemtic Name: 4-methylbenzenesulfonic acid; 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile Openeye Name: 4-methylbenzenesulfonic acid; 4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile CAS Name: 4-methylbenzenesulfonic acid; 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-pyridinecarbonitrile IUPAC Name: 4-methylbenzenesulfonic acid; 4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile Traditional Name: 4-[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]picolinonitrile; tosylic acid Formula: C20H16N6O3S MolecularWeight: 420.44444

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N

InChI

InChI=1S/C13H8N6.C7H8O3S/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-7H,(H,17,18,19);2-5H,1H3,(H,8,9,10)