OQU

4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol

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

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1 entries where OQU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	11

2D diagram of OQU

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Chemical Component Summary
Name	4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
Systematic Name (OpenEye OEToolkits)	4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
Formula	C₁₀ H₆ Br F₃ N₄ S
Molecular Weight	351.146
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1nnc(S)n1N=Cc2cccc(Br)c2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Br)C=Nn2c(nnc2S)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1nnc(S)n1/N=C/c2cccc(Br)c2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Br)/C=N/n2c(nnc2S)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C10H6BrF3N4S/c11-7-3-1-2-6(4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5+
InChIKey	InChI	1.06	VLJIPDZUVTZJIE-PJQLUOCWSA-N

Related Resource References

Resource Name	Reference
PubChem	169491004

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