4-[4-(benzotriazol-1-ylcarbonylsulfanylmethyl)-4-bromanyl-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 4-[4-(benzotriazol-1-ylcarbonylsulfanylmethyl)-4-bromanyl-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 4-[4-(benzotriazole-1-carbonylsulfanylmethyl)-4-bromo-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 4-[4-[[[1-benzotriazolyl(oxo)methyl]thio]methyl]-4-bromo-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 4-[4-(benzotriazole-1-carbonylsulfanylmethyl)-4-bromo-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 4-[4-[(benzotriazole-1-carbonylthio)methyl]-4-bromo-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C19H14BrN5O4S MolecularWeight: 488.31456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1(CSC(=O)N2C3=CC=CC=C3N=N2)Br)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1(CSC(=O)N2C3=CC=CC=C3N=N2)Br)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C19H14BrN5O4S/c1-11-19(20,10-30-18(29)25-15-5-3-2-4-14(15)21-23-25)17(28)24(22-11)13-8-6-12(7-9-13)16(26)27/h2-9H,10H2,1H3,(H,26,27)