3-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid

Systemtic Name: 3-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Openeye Name: 3-[(3-cyclopropyl-5-thioxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid CAS Name: 3-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid IUPAC Name: 3-[(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Traditional Name: 3-[(3-cyclopropyl-5-thioxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Formula: C13H13N3O2S MolecularWeight: 275.32622

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NNC(=S)N2CC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1CC1C2=NNC(=S)N2CC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C13H13N3O2S/c17-12(18)10-3-1-2-8(6-10)7-16-11(9-4-5-9)14-15-13(16)19/h1-3,6,9H,4-5,7H2,(H,15,19)(H,17,18)