[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate

C11H11ClN4O4 — CID 15672786

IUPAC[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(Cl)n2nc(COC(C)=O)nc2n1
InChIInChI=1S/C11H11ClN4O4/c1-6(17)19-4-8-3-9(12)16-11(13-8)14-10(15-16)5-20-7(2)18/h3H,4-5H2,1-2H3
InChIKeyGIAVKDKXCYXZND-UHFFFAOYSA-N
MW298.69 g/mol
LogP0.90
Rot. Bonds4

About [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate

[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate (PubChem CID 15672786) has the molecular formula C11H11ClN4O4 and a molecular weight of 298.69 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate
PubChem CID15672786
Molecular FormulaC11H11ClN4O4
Molecular Weight298.69 g/mol
Exact Mass298.05
IUPAC Name[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate
SMILESCC(=O)OCc1cc(Cl)n2nc(COC(C)=O)nc2n1
InChIInChI=1S/C11H11ClN4O4/c1-6(17)19-4-8-3-9(12)16-11(13-8)14-10(15-16)5-20-7(2)18/h3H,4-5H2,1-2H3
InChIKeyGIAVKDKXCYXZND-UHFFFAOYSA-N
XLogP0.90
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate (CID 15672786) is [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate is CC(=O)OCc1cc(Cl)n2nc(COC(C)=O)nc2n1.
What is the InChIKey of [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate?
The InChIKey is GIAVKDKXCYXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O4/c1-6(17)19-4-8-3-9(12)16-11(13-8)14-10(15-16)5-20-7(2)18/h3H,4-5H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate?
[2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate has a molecular weight of 298.69 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl acetate is sourced from PubChem (CID 15672786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).