ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate

C13H19N5O3 — CID 62026385

IUPACethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H19N5O3/c1-3-5-17(8-12(20)21-4-2)7-10-6-11(19)18-13(16-10)14-9-15-18/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyYVWGBLXMOCSVFC-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.19
Rot. Bonds7

About ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate

ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate (PubChem CID 62026385) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
PubChem CID62026385
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nameethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate
SMILESCCCN(CC(=O)OCC)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H19N5O3/c1-3-5-17(8-12(20)21-4-2)7-10-6-11(19)18-13(16-10)14-9-15-18/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyYVWGBLXMOCSVFC-UHFFFAOYSA-N
XLogP0.19
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The IUPAC name of ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate (CID 62026385) is ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The canonical SMILES for ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate is CCCN(CC(=O)OCC)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
The InChIKey is YVWGBLXMOCSVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-3-5-17(8-12(20)21-4-2)7-10-6-11(19)18-13(16-10)14-9-15-18/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate?
ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate has a molecular weight of 293.33 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl-propylamino]acetate is sourced from PubChem (CID 62026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).