ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C11H14N4O2S — CID 714429

IUPACethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C11H14N4O2S/c1-4-17-9(16)6-18-11-13-10-12-7(2)5-8(3)15(10)14-11/h5H,4,6H2,1-3H3
InChIKeyOGUVDPQOUHOPFS-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 714429) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID714429
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nameethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C11H14N4O2S/c1-4-17-9(16)6-18-11-13-10-12-7(2)5-8(3)15(10)14-11/h5H,4,6H2,1-3H3
InChIKeyOGUVDPQOUHOPFS-UHFFFAOYSA-N
XLogP1.40
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 714429) is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is OGUVDPQOUHOPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-4-17-9(16)6-18-11-13-10-12-7(2)5-8(3)15(10)14-11/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 266.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 714429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).