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

C8H5N5O4 — CID 54930232

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)ccn1
InChIInChI=1S/C8H5N5O4/c14-7(15)6-3-5(1-2-9-6)12-4-10-8(11-12)13(16)17/h1-4H,(H,14,15)
InChIKeyDAILIPZJZQPXBO-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.27
Rot. Bonds3

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

4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid (PubChem CID 54930232) has the molecular formula C8H5N5O4 and a molecular weight of 235.16 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
PubChem CID54930232
Molecular FormulaC8H5N5O4
Molecular Weight235.16 g/mol
Exact Mass235.03
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)ccn1
InChIInChI=1S/C8H5N5O4/c14-7(15)6-3-5(1-2-9-6)12-4-10-8(11-12)13(16)17/h1-4H,(H,14,15)
InChIKeyDAILIPZJZQPXBO-UHFFFAOYSA-N
XLogP0.27
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid (CID 54930232) is 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)ccn1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid?
The InChIKey is DAILIPZJZQPXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O4/c14-7(15)6-3-5(1-2-9-6)12-4-10-8(11-12)13(16)17/h1-4H,(H,14,15).
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid?
4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 54930232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).