2-[4-[[3-butyl-5-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[3-butyl-5-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[3-butyl-5-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-butyl-5-[[4-(hydroxymethyl)phenyl]methylthio]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[3-butyl-5-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-butyl-5-[(4-methylolbenzyl)thio]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Formula: C28H29N3O3S MolecularWeight: 487.61316

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)CO

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)CO

InChI

InChI=1S/C28H29N3O3S/c1-2-3-8-26-29-30-28(35-19-22-11-9-21(18-32)10-12-22)31(26)17-20-13-15-23(16-14-20)24-6-4-5-7-25(24)27(33)34/h4-7,9-16,32H,2-3,8,17-19H2,1H3,(H,33,34)