2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid

C9H4BrFN4O4 — CID 103098352

IUPAC2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1-n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C9H4BrFN4O4/c10-8-12-9(15(18)19)13-14(8)6-4(7(16)17)2-1-3-5(6)11/h1-3H,(H,16,17)
InChIKeyZSMGUNZLKNWJMO-UHFFFAOYSA-N
MW331.06 g/mol
LogP1.78
Rot. Bonds3

About 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid (PubChem CID 103098352) has the molecular formula C9H4BrFN4O4 and a molecular weight of 331.06 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
PubChem CID103098352
Molecular FormulaC9H4BrFN4O4
Molecular Weight331.06 g/mol
Exact Mass329.94
IUPAC Name2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1-n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C9H4BrFN4O4/c10-8-12-9(15(18)19)13-14(8)6-4(7(16)17)2-1-3-5(6)11/h1-3H,(H,16,17)
InChIKeyZSMGUNZLKNWJMO-UHFFFAOYSA-N
XLogP1.78
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-fluorobenzoic acid
CID 103099267
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
CID 103098343
2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 107282403
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
CID 103098335
3-fluoro-2-piperidin-1-ylbenzoic acid
CID 62649816
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 103099258
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471
2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
CID 62649127
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 55101340
3-fluoro-2-(5-phenyltetrazol-2-yl)benzoic acid
CID 62650291
3-fluoro-2-(2-oxo-1H-imidazol-3-yl)benzoic acid
CID 103124477

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid (CID 103098352) is 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1-n1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is ZSMGUNZLKNWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFN4O4/c10-8-12-9(15(18)19)13-14(8)6-4(7(16)17)2-1-3-5(6)11/h1-3H,(H,16,17).
What are the key properties of 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid?
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 331.06 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 103098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).