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

C8H4BrN5O4 — CID 103098335

IUPAC3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H4BrN5O4/c9-7-11-8(14(17)18)12-13(7)5-3-10-2-1-4(5)6(15)16/h1-3H,(H,15,16)
InChIKeyDAKGPWIDEOUCBJ-UHFFFAOYSA-N
MW314.06 g/mol
LogP1.03
Rot. Bonds3

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

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid (PubChem CID 103098335) has the molecular formula C8H4BrN5O4 and a molecular weight of 314.06 g/mol. Its IUPAC name is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
PubChem CID103098335
Molecular FormulaC8H4BrN5O4
Molecular Weight314.06 g/mol
Exact Mass312.94
IUPAC Name3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1-n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H4BrN5O4/c9-7-11-8(14(17)18)12-13(7)5-3-10-2-1-4(5)6(15)16/h1-3H,(H,15,16)
InChIKeyDAKGPWIDEOUCBJ-UHFFFAOYSA-N
XLogP1.03
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 107282403
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-fluorobenzoic acid
CID 103099267
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
CID 103098352
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
CID 103098343
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine
CID 103099159
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 103099258
3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 113269774
3-(3-methylpyrazol-1-yl)pyridine-4-carboxylic acid
CID 114288842
2-(3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 62231527
3-(triazol-1-yl)pyridine-4-carboxylic acid
CID 84662416
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
CID 106999148
3-carbazol-9-ylpyridine-4-carboxylic acid
CID 175351779

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid (CID 103098335) is 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1-n1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is DAKGPWIDEOUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN5O4/c9-7-11-8(14(17)18)12-13(7)5-3-10-2-1-4(5)6(15)16/h1-3H,(H,15,16).
What are the key properties of 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid?
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 314.06 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 103098335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).