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

C13H18N4O2S — CID 713780

IUPACethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H18N4O2S/c1-5-10(11(18)19-6-2)20-13-15-12-14-8(3)7-9(4)17(12)16-13/h7,10H,5-6H2,1-4H3/t10-/m1/s1
InChIKeyRTTZPUULEOJLMY-SNVBAGLBSA-N
MW294.38 g/mol
LogP2.17
Rot. Bonds5

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

ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 713780) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID713780
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C13H18N4O2S/c1-5-10(11(18)19-6-2)20-13-15-12-14-8(3)7-9(4)17(12)16-13/h7,10H,5-6H2,1-4H3/t10-/m1/s1
InChIKeyRTTZPUULEOJLMY-SNVBAGLBSA-N
XLogP2.17
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate (CID 713780) is ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nc2nc(C)cc(C)n2n1.
What is the InChIKey of ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is RTTZPUULEOJLMY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-5-10(11(18)19-6-2)20-13-15-12-14-8(3)7-9(4)17(12)16-13/h7,10H,5-6H2,1-4H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate?
ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 294.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 713780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).