3NY

5-nitro-1H-benzotriazole

Created:	2010-07-19
Last modified:	2011-06-04

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6 entries where 3NY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	16
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	10

2D diagram of 3NY

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Chemical Component Summary
Name	5-nitro-1H-benzotriazole
Systematic Name (OpenEye OEToolkits)	5-nitro-1H-benzotriazole
Formula	C₆ H₄ N₄ O₂
Molecular Weight	164.122
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cc2nnnc2cc1
SMILES	CACTVS	3.370	[O-][N+](=O)c1ccc2[nH]nnc2c1
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1[N+](=O)[O-])nn[nH]2
Canonical SMILES	CACTVS	3.370	[O-][N+](=O)c1ccc2[nH]nnc2c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1[N+](=O)[O-])nn[nH]2
InChI	InChI	1.03	InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
InChIKey	InChI	1.03	AOCDQWRMYHJTMY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	61301
ChEMBL	CHEMBL1414349

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