ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate

C16H16N4O2 — CID 4678558

IUPACethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2ncnn12
InChIInChI=1S/C16H16N4O2/c1-2-22-15(21)13(10-12-6-4-3-5-7-12)14-8-9-17-16-18-11-19-20(14)16/h3-9,11,13H,2,10H2,1H3
InChIKeyAGRSGLIYEAHZQE-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.01
Rot. Bonds5

About ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate

ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate (PubChem CID 4678558) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate
PubChem CID4678558
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Nameethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2ncnn12
InChIInChI=1S/C16H16N4O2/c1-2-22-15(21)13(10-12-6-4-3-5-7-12)14-8-9-17-16-18-11-19-20(14)16/h3-9,11,13H,2,10H2,1H3
InChIKeyAGRSGLIYEAHZQE-UHFFFAOYSA-N
XLogP2.01
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate?
The IUPAC name of ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate (CID 4678558) is ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate?
The canonical SMILES for ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate is CCOC(=O)C(Cc1ccccc1)c1ccnc2ncnn12.
What is the InChIKey of ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate?
The InChIKey is AGRSGLIYEAHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-22-15(21)13(10-12-6-4-3-5-7-12)14-8-9-17-16-18-11-19-20(14)16/h3-9,11,13H,2,10H2,1H3.
What are the key properties of ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate?
ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate has a molecular weight of 296.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)propanoate is sourced from PubChem (CID 4678558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).