OQK

2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Created:	2022-09-18
Last modified:	2023-12-27

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1 entries where OQK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	17

2D diagram of OQK

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Chemical Component Summary
Name	2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Formula	C₁₇ H₁₁ F₃ N₄ O₂ S
Molecular Weight	392.355
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccccc1C=Nn2c(S)nnc2c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C=Nn2c(nnc2S)c3ccc(cc3)C(F)(F)F)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccccc1/C=N/n2c(S)nnc2c3ccc(cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)/C=N/n2c(nnc2S)c3ccc(cc3)C(F)(F)F)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H11F3N4O2S/c18-17(19,20)12-7-5-10(6-8-12)14-22-23-16(27)24(14)21-9-11-3-1-2-4-13(11)15(25)26/h1-9H,(H,23,27)(H,25,26)/b21-9+
InChIKey	InChI	1.06	XSLMCXSXQVUMLN-ZVBGSRNCSA-N

Related Resource References

Resource Name	Reference
PubChem	169491003

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