2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl]benzoic acid hydrate

Systemtic Name: 2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl]benzoic acid hydrate Openeye Name: 2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl]benzoic acid hydrate CAS Name: 2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid hydrate IUPAC Name: 2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]methyl]benzoic acid hydrate Traditional Name: 2-[phenyl-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid hydrate Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(=NN2)SC(C3=CC=CC=C3)C4=CC=CC=C4C(=O)O.O

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(=NN2)SC(C3=CC=CC=C3)C4=CC=CC=C4C(=O)O.O

InChI

InChI=1S/C22H17N3O2S.H2O/c26-21(27)18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)28-22-23-20(24-25-22)16-11-5-2-6-12-16;/h1-14,19H,(H,26,27)(H,23,24,25);1H2