5-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanyl-methyl]furan-2-carboxylic acid

Systemtic Name: 5-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanyl-methyl]furan-2-carboxylic acid Openeye Name: 5-[[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]-sulfanyl-methyl]furan-2-carboxylic acid CAS Name: 5-[mercapto-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2-furancarboxylic acid IUPAC Name: 5-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[mercapto-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]methyl]-2-furoic acid Formula: C13H10N4O3S MolecularWeight: 302.3085

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=CC=C1C2=NNC(=N2)C(C3=CC=C(O3)C(=O)O)S

Isomeric SMILES

C1=CN=CC=C1C2=NNC(=N2)C(C3=CC=C(O3)C(=O)O)S

InChI

InChI=1S/C13H10N4O3S/c18-13(19)9-2-1-8(20-9)10(21)12-15-11(16-17-12)7-3-5-14-6-4-7/h1-6,10,21H,(H,18,19)(H,15,16,17)