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

Systemtic Name: 4-methylbenzenesulfonic acid; 4-[3-(2-phenylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile Openeye Name: 4-methylbenzenesulfonic acid; 4-[3-(2-phenyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile CAS Name: 4-methylbenzenesulfonic acid; 4-[3-(2-phenyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]-2-pyridinecarbonitrile IUPAC Name: 4-methylbenzenesulfonic acid; 4-[3-(2-phenylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile Traditional Name: 4-[3-(2-phenyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]picolinonitrile; tosylic acid Formula: C26H20N6O3S MolecularWeight: 496.5404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C2=NC=CC(=C2)C3=NNC(=N3)C4=CC(=NC=C4)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C2=NC=CC(=C2)C3=NNC(=N3)C4=CC(=NC=C4)C#N

InChI

InChI=1S/C19H12N6.C7H8O3S/c20-12-16-10-14(6-8-21-16)18-23-19(25-24-18)15-7-9-22-17(11-15)13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-11H,(H,23,24,25);2-5H,1H3,(H,8,9,10)