5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid

C11H10FN5O3 — CID 162377630

IUPAC5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2C(=O)O)nc1F
InChIInChI=1S/C11H10FN5O3/c1-5(18)13-7-4-3-6(14-10(7)12)8-9(11(19)20)17(2)16-15-8/h3-4H,1-2H3,(H,13,18)(H,19,20)
InChIKeyKGYZWRVBTZWAIP-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.67
Rot. Bonds3

About 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid

5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid (PubChem CID 162377630) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
PubChem CID162377630
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Name5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2C(=O)O)nc1F
InChIInChI=1S/C11H10FN5O3/c1-5(18)13-7-4-3-6(14-10(7)12)8-9(11(19)20)17(2)16-15-8/h3-4H,1-2H3,(H,13,18)(H,19,20)
InChIKeyKGYZWRVBTZWAIP-UHFFFAOYSA-N
XLogP0.67
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid (CID 162377630) is 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid is CC(=O)Nc1ccc(-c2nnn(C)c2C(=O)O)nc1F.
What is the InChIKey of 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid?
The InChIKey is KGYZWRVBTZWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c1-5(18)13-7-4-3-6(14-10(7)12)8-9(11(19)20)17(2)16-15-8/h3-4H,1-2H3,(H,13,18)(H,19,20).
What are the key properties of 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid?
5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid has a molecular weight of 279.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetamido-6-fluoro-2-pyridinyl)-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 162377630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).