2-[4-[(2-but-3-enyl-5-methanethioyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(2-but-3-enyl-5-methanethioyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-but-3-enyl-5-methanethioyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-but-3-enyl-5-methanethioyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-but-3-enyl-5-methanethioyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-but-3-enyl-5-thioformyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Formula: C21H19N3O2S MolecularWeight: 377.45946

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Descriptors Computed from Structure

Canonical SMILES:

C=CCCN1C(=NC(=N1)C=S)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

C=CCCN1C(=NC(=N1)C=S)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H19N3O2S/c1-2-3-12-24-20(22-19(14-27)23-24)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21(25)26/h2,4-11,14H,1,3,12-13H2,(H,25,26)