ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate

C12H16N4O2 — CID 79471199

IUPACethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(c1nnc2ncccn12)C(C)C
InChIInChI=1S/C12H16N4O2/c1-4-18-11(17)9(8(2)3)10-14-15-12-13-6-5-7-16(10)12/h5-9H,4H2,1-3H3
InChIKeyYEWZSBPCZLDWGA-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.43
Rot. Bonds4

About ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate

ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (PubChem CID 79471199) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
PubChem CID79471199
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(c1nnc2ncccn12)C(C)C
InChIInChI=1S/C12H16N4O2/c1-4-18-11(17)9(8(2)3)10-14-15-12-13-6-5-7-16(10)12/h5-9H,4H2,1-3H3
InChIKeyYEWZSBPCZLDWGA-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (CID 79471199) is ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is CCOC(=O)C(c1nnc2ncccn12)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The InChIKey is YEWZSBPCZLDWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-18-11(17)9(8(2)3)10-14-15-12-13-6-5-7-16(10)12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate has a molecular weight of 248.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 79471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).