(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C15H14N4O3S — CID 8818262

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCC(=O)c1cccs1
InChIInChI=1S/C15H14N4O3S/c1-9-11(10(2)19-15(18-9)16-8-17-19)6-14(21)22-7-12(20)13-4-3-5-23-13/h3-5,8H,6-7H2,1-2H3
InChIKeyGKQZIRXCEBULTM-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.77
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8818262) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8818262
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1nc2ncnn2c(C)c1CC(=O)OCC(=O)c1cccs1
InChIInChI=1S/C15H14N4O3S/c1-9-11(10(2)19-15(18-9)16-8-17-19)6-14(21)22-7-12(20)13-4-3-5-23-13/h3-5,8H,6-7H2,1-2H3
InChIKeyGKQZIRXCEBULTM-UHFFFAOYSA-N
XLogP1.77
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8818262) is (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1nc2ncnn2c(C)c1CC(=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is GKQZIRXCEBULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-11(10(2)19-15(18-9)16-8-17-19)6-14(21)22-7-12(20)13-4-3-5-23-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
(2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 330.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8818262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).