4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid

C8H5ClN4O3 — CID 153390835

IUPAC4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(Cl)nc1
InChIInChI=1S/C8H5ClN4O3/c9-5-2-1-4(3-10-5)16-7-6(8(14)15)11-13-12-7/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyXYLRFFFWQDRHTL-UHFFFAOYSA-N
MW240.61 g/mol
LogP1.34
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid

4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid (PubChem CID 153390835) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
PubChem CID153390835
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(Cl)nc1
InChIInChI=1S/C8H5ClN4O3/c9-5-2-1-4(3-10-5)16-7-6(8(14)15)11-13-12-7/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyXYLRFFFWQDRHTL-UHFFFAOYSA-N
XLogP1.34
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid (CID 153390835) is 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid?
The InChIKey is XYLRFFFWQDRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-5-2-1-4(3-10-5)16-7-6(8(14)15)11-13-12-7/h1-3H,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid?
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid has a molecular weight of 240.61 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 153390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).