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

Systemtic Name: methyl 2-[4-[(5-pentyl-3-sulfanyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoate Openeye Name: methyl 2-[4-[(5-pentyl-3-sulfanyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoate CAS Name: 2-[4-[(3-mercapto-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-[(5-pentyl-3-sulfanyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoate Traditional Name: 2-[4-[(5-amyl-3-mercapto-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid methyl ester Formula: C22H25N3O2S MolecularWeight: 395.5178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=NC(N=N1)(CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)S

Isomeric SMILES

CCCCCC1=NC(N=N1)(CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)OC)S

InChI

InChI=1S/C22H25N3O2S/c1-3-4-5-10-20-23-22(28,25-24-20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27-2/h6-9,11-14,28H,3-5,10,15H2,1-2H3