3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine

C14H12N4O4 — CID 167893657

IUPAC3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccc(OCCOc2nnc3ccccn23)cc1
InChIInChI=1S/C14H12N4O4/c19-18(20)11-4-6-12(7-5-11)21-9-10-22-14-16-15-13-3-1-2-8-17(13)14/h1-8H,9-10H2
InChIKeyIOXCFXSGHNQKDB-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.10
Rot. Bonds6

About 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine

3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 167893657) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID167893657
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1ccc(OCCOc2nnc3ccccn23)cc1
InChIInChI=1S/C14H12N4O4/c19-18(20)11-4-6-12(7-5-11)21-9-10-22-14-16-15-13-3-1-2-8-17(13)14/h1-8H,9-10H2
InChIKeyIOXCFXSGHNQKDB-UHFFFAOYSA-N
XLogP2.10
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine (CID 167893657) is 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1ccc(OCCOc2nnc3ccccn23)cc1.
What is the InChIKey of 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IOXCFXSGHNQKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-18(20)11-4-6-12(7-5-11)21-9-10-22-14-16-15-13-3-1-2-8-17(13)14/h1-8H,9-10H2.
What are the key properties of 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine?
3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 300.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 167893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).