1-(1H-1,2,4-triazol-5-ylsulfanyl)isoquinoline-3-carboxylic acid

Systemtic Name: 1-(1H-1,2,4-triazol-5-ylsulfanyl)isoquinoline-3-carboxylic acid Openeye Name: 1-(1H-1,2,4-triazol-5-ylsulfanyl)isoquinoline-3-carboxylic acid CAS Name: 1-(1H-1,2,4-triazol-5-ylthio)-3-isoquinolinecarboxylic acid IUPAC Name: 1-(1H-1,2,4-triazol-5-ylsulfanyl)isoquinoline-3-carboxylic acid Traditional Name: 1-(1H-1,2,4-triazol-5-ylthio)isoquinoline-3-carboxylic acid Formula: C12H8N4O2S MolecularWeight: 272.28252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(N=C2SC3=NC=NN3)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=C(N=C2SC3=NC=NN3)C(=O)O

InChI

InChI=1S/C12H8N4O2S/c17-11(18)9-5-7-3-1-2-4-8(7)10(15-9)19-12-13-6-14-16-12/h1-6H,(H,17,18)(H,13,14,16)