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

C9H3BrF2N4O4 — CID 103098343

IUPAC4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-n2nc([N+](=O)[O-])nc2Br)c(F)c1
InChIInChI=1S/C9H3BrF2N4O4/c10-8-13-9(16(19)20)14-15(8)6-4(11)1-3(7(17)18)2-5(6)12/h1-2H,(H,17,18)
InChIKeyRWLGTUOFPMFKAG-UHFFFAOYSA-N
MW349.05 g/mol
LogP1.91
Rot. Bonds3

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

4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid (PubChem CID 103098343) has the molecular formula C9H3BrF2N4O4 and a molecular weight of 349.05 g/mol. Its IUPAC name is 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
PubChem CID103098343
Molecular FormulaC9H3BrF2N4O4
Molecular Weight349.05 g/mol
Exact Mass347.93
IUPAC Name4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-n2nc([N+](=O)[O-])nc2Br)c(F)c1
InChIInChI=1S/C9H3BrF2N4O4/c10-8-13-9(16(19)20)14-15(8)6-4(11)1-3(7(17)18)2-5(6)12/h1-2H,(H,17,18)
InChIKeyRWLGTUOFPMFKAG-UHFFFAOYSA-N
XLogP1.91
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 51.91
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)-3-fluorobenzoic acid
CID 103098352
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-fluorobenzoic acid
CID 103099267
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-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 103099258
3,5-difluoro-4-imidazol-1-ylbenzoic acid
CID 63078087
3,5-difluoro-4-indazol-1-ylbenzoic acid
CID 63075994
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
3-bromo-5-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 102823670
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 103098842

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid (CID 103098343) is 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(-n2nc([N+](=O)[O-])nc2Br)c(F)c1.
What is the InChIKey of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid?
The InChIKey is RWLGTUOFPMFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF2N4O4/c10-8-13-9(16(19)20)14-15(8)6-4(11)1-3(7(17)18)2-5(6)12/h1-2H,(H,17,18).
What are the key properties of 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid?
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid has a molecular weight of 349.05 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 103098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).