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

C13H16N4O3S — CID 2146825

IUPACethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H16N4O3S/c1-4-20-11(19)6-10(18)7-21-13-15-12-14-8(2)5-9(3)17(12)16-13/h5H,4,6-7H2,1-3H3
InChIKeyQNBLBJGLYVWJRD-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.36
Rot. Bonds6

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

ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate (PubChem CID 2146825) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
PubChem CID2146825
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H16N4O3S/c1-4-20-11(19)6-10(18)7-21-13-15-12-14-8(2)5-9(3)17(12)16-13/h5H,4,6-7H2,1-3H3
InChIKeyQNBLBJGLYVWJRD-UHFFFAOYSA-N
XLogP1.36
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate (CID 2146825) is ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is QNBLBJGLYVWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-20-11(19)6-10(18)7-21-13-15-12-14-8(2)5-9(3)17(12)16-13/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 308.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2146825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).