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

C16H17N5O2 — CID 5182613

IUPACethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12
InChIInChI=1S/C16H17N5O2/c1-2-23-14(22)12(10-11-6-4-3-5-7-11)13-8-9-18-16-19-15(17)20-21(13)16/h3-9,12H,2,10H2,1H3,(H2,17,20)
InChIKeyYXQXAWJQVNVWHG-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.60
Rot. Bonds5

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

ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate (PubChem CID 5182613) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
PubChem CID5182613
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12
InChIInChI=1S/C16H17N5O2/c1-2-23-14(22)12(10-11-6-4-3-5-7-11)13-8-9-18-16-19-15(17)20-21(13)16/h3-9,12H,2,10H2,1H3,(H2,17,20)
InChIKeyYXQXAWJQVNVWHG-UHFFFAOYSA-N
XLogP1.60
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate (CID 5182613) is ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1ccnc2nc(N)nn12.
What is the InChIKey of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate?
The InChIKey is YXQXAWJQVNVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-23-14(22)12(10-11-6-4-3-5-7-11)13-8-9-18-16-19-15(17)20-21(13)16/h3-9,12H,2,10H2,1H3,(H2,17,20).
What are the key properties of ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate?
ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate has a molecular weight of 311.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-phenylpropanoate is sourced from PubChem (CID 5182613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).