benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C14H11N3O3 — CID 166189955

IUPACbenzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2n[nH]c(=O)n2c1
InChIInChI=1S/C14H11N3O3/c18-13(20-9-10-4-2-1-3-5-10)11-6-7-12-15-16-14(19)17(12)8-11/h1-8H,9H2,(H,16,19)
InChIKeyLKWBGQJXCWXTDO-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.38
Rot. Bonds3

About benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 166189955) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID166189955
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namebenzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2n[nH]c(=O)n2c1
InChIInChI=1S/C14H11N3O3/c18-13(20-9-10-4-2-1-3-5-10)11-6-7-12-15-16-14(19)17(12)8-11/h1-8H,9H2,(H,16,19)
InChIKeyLKWBGQJXCWXTDO-UHFFFAOYSA-N
XLogP1.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 166189955) is benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is O=C(OCc1ccccc1)c1ccc2n[nH]c(=O)n2c1.
What is the InChIKey of benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is LKWBGQJXCWXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-13(20-9-10-4-2-1-3-5-10)11-6-7-12-15-16-14(19)17(12)8-11/h1-8H,9H2,(H,16,19).
What are the key properties of benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 166189955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).