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

C13H16N4O3 — CID 3821187

IUPAC2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(-n2cnc(C)n2)nc1
InChIInChI=1S/C13H16N4O3/c1-3-19-6-7-20-13(18)11-4-5-12(14-8-11)17-9-15-10(2)16-17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyYEIZEOJMJXFKTH-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.16
Rot. Bonds6

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

2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 3821187) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID3821187
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESCCOCCOC(=O)c1ccc(-n2cnc(C)n2)nc1
InChIInChI=1S/C13H16N4O3/c1-3-19-6-7-20-13(18)11-4-5-12(14-8-11)17-9-15-10(2)16-17/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyYEIZEOJMJXFKTH-UHFFFAOYSA-N
XLogP1.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.16
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-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 3821187) is 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate is CCOCCOC(=O)c1ccc(-n2cnc(C)n2)nc1.
What is the InChIKey of 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is YEIZEOJMJXFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-19-6-7-20-13(18)11-4-5-12(14-8-11)17-9-15-10(2)16-17/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate?
2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 6-(3-methyl-1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 3821187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).