ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate

C16H14N4O3 — CID 50743644

IUPACethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3nncn3c2)cc1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)11-3-6-13(7-4-11)18-15(21)12-5-8-14-19-17-10-20(14)9-12/h3-10H,2H2,1H3,(H,18,21)
InChIKeyVUWVFNVEAGJILT-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.16
Rot. Bonds4

About ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate

ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate (PubChem CID 50743644) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate
PubChem CID50743644
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc3nncn3c2)cc1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)11-3-6-13(7-4-11)18-15(21)12-5-8-14-19-17-10-20(14)9-12/h3-10H,2H2,1H3,(H,18,21)
InChIKeyVUWVFNVEAGJILT-UHFFFAOYSA-N
XLogP2.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate?
The IUPAC name of ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate (CID 50743644) is ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate.
What is the SMILES notation for ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate?
The canonical SMILES for ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc3nncn3c2)cc1.
What is the InChIKey of ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate?
The InChIKey is VUWVFNVEAGJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-2-23-16(22)11-3-6-13(7-4-11)18-15(21)12-5-8-14-19-17-10-20(14)9-12/h3-10H,2H2,1H3,(H,18,21).
What are the key properties of ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate?
ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-([1,2,4]triazolo[4,3-a]pyridine-6-carbonylamino)benzoate is sourced from PubChem (CID 50743644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).