[4-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[5-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[4-allyl-5-(2-amino-2-oxo-ethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[5-[(2-amino-2-oxoethyl)thio]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl] ester IUPAC Name: [4-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[4-allyl-5-[(2-amino-2-keto-ethyl)thio]-1,2,4-triazol-3-yl]phenyl] ester Formula: C20H20N4O4S2 MolecularWeight: 444.5272

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=NN=C(N3CC=C)SCC(=O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=NN=C(N3CC=C)SCC(=O)N

InChI

InChI=1S/C20H20N4O4S2/c1-3-12-24-19(22-23-20(24)29-13-18(21)25)15-6-8-16(9-7-15)28-30(26,27)17-10-4-14(2)5-11-17/h3-11H,1,12-13H2,2H3,(H2,21,25)