4-methylbenzenesulfonate; 3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine Openeye Name: 4-methylbenzenesulfonate; 3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine CAS Name: 4-methylbenzenesulfonate; 3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-amine Traditional Name: (3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)amine tosylate Formula: C25H23N5O3S MolecularWeight: 473.54682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C(=N[N+]2=C(C=C(N=C12)C3=CC=CC=C3)C4=CC=CC=C4)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C(=N[N+]2=C(C=C(N=C12)C3=CC=CC=C3)C4=CC=CC=C4)N

InChI

InChI=1S/C18H16N5.C7H8O3S/c1-22-17(19)21-23-16(14-10-6-3-7-11-14)12-15(20-18(22)23)13-8-4-2-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3,(H2,19,21);2-5H,1H3,(H,8,9,10)/q+1;/p-1