2-[5-(benzotriazol-1-ylmethyl)-2-methyl-3-phenyl-pyrrol-1-yl]ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-[5-(benzotriazol-1-ylmethyl)-2-methyl-3-phenyl-pyrrol-1-yl]ethyl 4-methylbenzenesulfonate Openeye Name: 2-[5-(benzotriazol-1-ylmethyl)-2-methyl-3-phenyl-pyrrol-1-yl]ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[5-(1-benzotriazolylmethyl)-2-methyl-3-phenyl-1-pyrrolyl]ethyl ester IUPAC Name: 2-[5-(benzotriazol-1-ylmethyl)-2-methyl-3-phenylpyrrol-1-yl]ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[5-(benzotriazol-1-ylmethyl)-2-methyl-3-phenyl-pyrrol-1-yl]ethyl ester Formula: C27H26N4O3S MolecularWeight: 486.58534

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=C(C=C2CN3C4=CC=CC=C4N=N3)C5=CC=CC=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=C(C=C2CN3C4=CC=CC=C4N=N3)C5=CC=CC=C5)C

InChI

InChI=1S/C27H26N4O3S/c1-20-12-14-24(15-13-20)35(32,33)34-17-16-30-21(2)25(22-8-4-3-5-9-22)18-23(30)19-31-27-11-7-6-10-26(27)28-29-31/h3-15,18H,16-17,19H2,1-2H3