9NX

5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

Created:	2018-06-11
Last modified:	2019-03-06

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1 entries where 9NX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	17

2D diagram of 9NX

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Chemical Component Summary
Name	5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
Systematic Name (OpenEye OEToolkits)	5-bromanyl-2-methoxy-4-[(~{E})-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
Formula	C₁₇ H₁₅ Br N₄ O₂ S
Molecular Weight	419.296
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3
Canonical SMILES	CACTVS	3.385	COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3
InChI	InChI	1.03	InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+
InChIKey	InChI	1.03	DARDDBZKGVEVKB-VXLYETTFSA-N

Related Resource References

Resource Name	Reference
PubChem	135401714

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.