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

Systemtic Name: 4-[3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[3-(5-isobutyl-1H-pyrazol-3-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[3-(5-isobutyl-1H-pyrazol-3-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C16H17N5O2S MolecularWeight: 343.40348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC(=NN1)C2=NNC(=S)N2C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)CC1=CC(=NN1)C2=NNC(=S)N2C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H17N5O2S/c1-9(2)7-11-8-13(18-17-11)14-19-20-16(24)21(14)12-5-3-10(4-6-12)15(22)23/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H,20,24)(H,22,23)