ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C12H16N4O2 — CID 3241524

IUPACethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C12H16N4O2/c1-4-18-11(17)6-5-10-8(2)15-12-13-7-14-16(12)9(10)3/h7H,4-6H2,1-3H3
InChIKeyXHGWVYPCMCLUFI-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.24
Rot. Bonds4

About ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 3241524) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID3241524
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C12H16N4O2/c1-4-18-11(17)6-5-10-8(2)15-12-13-7-14-16(12)9(10)3/h7H,4-6H2,1-3H3
InChIKeyXHGWVYPCMCLUFI-UHFFFAOYSA-N
XLogP1.24
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 3241524) is ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1C.
What is the InChIKey of ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is XHGWVYPCMCLUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-18-11(17)6-5-10-8(2)15-12-13-7-14-16(12)9(10)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 248.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 3241524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).