methyl 2-[4-[(5,5-dipentyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzoate

Systemtic Name: methyl 2-[4-[(5,5-dipentyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzoate Openeye Name: methyl 2-[4-[(5,5-dipentyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzoate CAS Name: 2-[4-[[(5,5-dipentyl-1,2,4-triazol-3-yl)thio]methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[(5,5-dipentyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzoate Traditional Name: 2-[4-[[(5,5-diamyl-1,2,4-triazol-3-yl)thio]methyl]phenyl]benzoic acid methyl ester Formula: C27H35N3O2S MolecularWeight: 465.6507

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1(N=C(N=N1)SCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)CCCCC

Isomeric SMILES

CCCCCC1(N=C(N=N1)SCC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)CCCCC

InChI

InChI=1S/C27H35N3O2S/c1-4-6-10-18-27(19-11-7-5-2)28-26(29-30-27)33-20-21-14-16-22(17-15-21)23-12-8-9-13-24(23)25(31)32-3/h8-9,12-17H,4-7,10-11,18-20H2,1-3H3