2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C12H14N4O3 — CID 5238136

IUPAC2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C12H14N4O3/c1-2-18-5-6-19-12(17)10-3-4-11(14-7-10)16-9-13-8-15-16/h3-4,7-9H,2,5-6H2,1H3
InChIKeySMZLRUIMHUOFKQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.86
Rot. Bonds6

About 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 5238136) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID5238136
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C12H14N4O3/c1-2-18-5-6-19-12(17)10-3-4-11(14-7-10)16-9-13-8-15-16/h3-4,7-9H,2,5-6H2,1H3
InChIKeySMZLRUIMHUOFKQ-UHFFFAOYSA-N
XLogP0.86
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 5238136) is 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is CCOCCOC(=O)c1ccc(-n2cncn2)nc1.
What is the InChIKey of 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is SMZLRUIMHUOFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-18-5-6-19-12(17)10-3-4-11(14-7-10)16-9-13-8-15-16/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 5238136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).