X8I

7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

Created:	2010-03-09
Last modified:	2011-06-04

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1 entries where X8I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	13

2D diagram of X8I

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Chemical Component Summary
Name	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	7-(3-hydroxyphenyl)-5-methyl-2H-[1,2,4]triazolo[4,5-a]quinolin-1-one
Formula	C₁₇ H₁₃ N₃ O₂
Molecular Weight	291.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
SMILES	CACTVS	3.352	CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
SMILES	OpenEye OEToolkits	1.6.1	CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
Canonical SMILES	CACTVS	3.352	CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O)c4
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O
InChI	InChI	1.03	InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
InChIKey	InChI	1.03	UWWPFTOELGGCIL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	49867837

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.