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

Systemtic Name: 4-[3-[(1-oxidanylidenephthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[3-[(1-oxophthalazin-2-yl)methyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[3-[(1-oxo-2-phthalazinyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[3-[(1-oxophthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[3-[(1-ketophthalazin-2-yl)methyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C18H13N5O3S MolecularWeight: 379.39252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C18H13N5O3S/c24-16-14-4-2-1-3-12(14)9-19-22(16)10-15-20-21-18(27)23(15)13-7-5-11(6-8-13)17(25)26/h1-9H,10H2,(H,21,27)(H,25,26)