ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate

C11H11FN4O2 — CID 58191713

IUPACethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)nc2)c1C
InChIInChI=1S/C11H11FN4O2/c1-3-18-11(17)10-7(2)16(15-14-10)8-4-5-9(12)13-6-8/h4-6H,3H2,1-2H3
InChIKeyBAAHZIUFLUQESE-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.29
Rot. Bonds3

About ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate

ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate (PubChem CID 58191713) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate
PubChem CID58191713
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Nameethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccc(F)nc2)c1C
InChIInChI=1S/C11H11FN4O2/c1-3-18-11(17)10-7(2)16(15-14-10)8-4-5-9(12)13-6-8/h4-6H,3H2,1-2H3
InChIKeyBAAHZIUFLUQESE-UHFFFAOYSA-N
XLogP1.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
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 ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate (CID 58191713) is ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccc(F)nc2)c1C.
What is the InChIKey of ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate?
The InChIKey is BAAHZIUFLUQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-3-18-11(17)10-7(2)16(15-14-10)8-4-5-9(12)13-6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate has a molecular weight of 250.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-fluoro-3-pyridinyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 58191713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).