A1H5B

8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

Created:	2024-02-26
Last modified:	2025-03-12

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1 entries where A1H5B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of A1H5B

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Chemical Component Summary
Name	8-nitro-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	8-nitro-2-[4-(trifluoromethyl)phenyl]-3~{H}-quinazolin-4-one
Formula	C₁₅ H₈ F₃ N₃ O₃
Molecular Weight	335.238
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[O-])N=C(NC2=O)c3ccc(cc3)C(F)(F)F
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)[N+](=O)[O-])N=C(NC2=O)c3ccc(cc3)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C15H8F3N3O3/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21(23)24/h1-7H,(H,19,20,22)
InChIKey	InChI	1.06	DHHGYJRESXDLIW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172868971

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