6-[5-butan-2-ylsulfanyl-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid

Systemtic Name: 6-[5-butan-2-ylsulfanyl-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Openeye Name: 6-[4-cyano-5-sec-butylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid CAS Name: 6-[5-(butan-2-ylthio)-4-cyano-3-(trifluoromethyl)-1-pyrazolyl]-3-pyridinesulfonic acid IUPAC Name: 6-[5-butan-2-ylsulfanyl-4-cyano-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Traditional Name: 6-[4-cyano-5-(sec-butylthio)-3-(trifluoromethyl)pyrazol-1-yl]pyridine-3-sulfonic acid Formula: C14H13F3N4O3S2 MolecularWeight: 406.40323

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=C(C(=NN1C2=NC=C(C=C2)S(=O)(=O)O)C(F)(F)F)C#N

Isomeric SMILES

CCC(C)SC1=C(C(=NN1C2=NC=C(C=C2)S(=O)(=O)O)C(F)(F)F)C#N

InChI

InChI=1S/C14H13F3N4O3S2/c1-3-8(2)25-13-10(6-18)12(14(15,16)17)20-21(13)11-5-4-9(7-19-11)26(22,23)24/h4-5,7-8H,3H2,1-2H3,(H,22,23,24)