ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate

C17H16N4O3S — CID 2815914

IUPACethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)15(11(2)22)25-14-9-13(12-7-5-4-6-8-12)20-17-18-10-19-21(14)17/h4-10,15H,3H2,1-2H3
InChIKeyUIRBBRWNVXRMTA-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.40
Rot. Bonds6

About ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate

ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate (PubChem CID 2815914) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate
PubChem CID2815914
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O
InChIInChI=1S/C17H16N4O3S/c1-3-24-16(23)15(11(2)22)25-14-9-13(12-7-5-4-6-8-12)20-17-18-10-19-21(14)17/h4-10,15H,3H2,1-2H3
InChIKeyUIRBBRWNVXRMTA-UHFFFAOYSA-N
XLogP2.40
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.40
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 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate (CID 2815914) is ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate is CCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate?
The InChIKey is UIRBBRWNVXRMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-24-16(23)15(11(2)22)25-14-9-13(12-7-5-4-6-8-12)20-17-18-10-19-21(14)17/h4-10,15H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate?
ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate has a molecular weight of 356.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butanoate is sourced from PubChem (CID 2815914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).