3-[[4-(3-methoxypropyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(3-methoxypropyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(3-methoxypropyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

Isomeric SMILES

COCCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)CC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O3S/c1-27-12-6-11-24-19(14-16-7-3-2-4-8-16)22-23-21(24)28-15-17-9-5-10-18(13-17)20(25)26/h2-5,7-10,13H,6,11-12,14-15H2,1H3,(H,25,26)