ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate

C12H13FN4O2 — CID 135362660

IUPACethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2C)nn1
InChIInChI=1S/C12H13FN4O2/c1-3-19-12(18)10-7-17(16-15-10)6-9-4-5-11(13)14-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyBUAOVZDDKFRVJD-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.35
Rot. Bonds4

About ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate

ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate (PubChem CID 135362660) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate
PubChem CID135362660
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Nameethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(F)nc2C)nn1
InChIInChI=1S/C12H13FN4O2/c1-3-19-12(18)10-7-17(16-15-10)6-9-4-5-11(13)14-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyBUAOVZDDKFRVJD-UHFFFAOYSA-N
XLogP1.35
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.35
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-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate (CID 135362660) is ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(F)nc2C)nn1.
What is the InChIKey of ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate?
The InChIKey is BUAOVZDDKFRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-3-19-12(18)10-7-17(16-15-10)6-9-4-5-11(13)14-8(9)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate?
ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 135362660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).