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

Systemtic Name: 4-methylbenzenesulfonic acid; 4-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile Openeye Name: 4-methylbenzenesulfonic acid; 4-[3-(2-methyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile CAS Name: 4-methylbenzenesulfonic acid; 4-[3-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]-2-pyridinecarbonitrile IUPAC Name: 4-methylbenzenesulfonic acid; 4-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile Traditional Name: 4-[3-(2-methyl-4-pyridyl)-1H-1,2,4-triazol-5-yl]picolinonitrile; tosylic acid Formula: C21H18N6O3S MolecularWeight: 434.47102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=NC=CC(=C1)C2=NNC(=N2)C3=CC(=NC=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=NC=CC(=C1)C2=NNC(=N2)C3=CC(=NC=C3)C#N

InChI

InChI=1S/C14H10N6.C7H8O3S/c1-9-6-10(2-4-16-9)13-18-14(20-19-13)11-3-5-17-12(7-11)8-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-7H,1H3,(H,18,19,20);2-5H,1H3,(H,8,9,10)