5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C10H13N5OS — CID 135109181

IUPAC5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCSCC2)nc2nc[nH]n12
InChIInChI=1S/C10H13N5OS/c16-9-5-8(6-14-1-3-17-4-2-14)13-10-11-7-12-15(9)10/h5,7H,1-4,6H2,(H,11,12,13)
InChIKeyAUFVGYCMLWGOOT-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.03
Rot. Bonds2

About 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 135109181) has the molecular formula C10H13N5OS and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID135109181
Molecular FormulaC10H13N5OS
Molecular Weight251.31 g/mol
Exact Mass251.08
IUPAC Name5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCSCC2)nc2nc[nH]n12
InChIInChI=1S/C10H13N5OS/c16-9-5-8(6-14-1-3-17-4-2-14)13-10-11-7-12-15(9)10/h5,7H,1-4,6H2,(H,11,12,13)
InChIKeyAUFVGYCMLWGOOT-UHFFFAOYSA-N
XLogP-0.03
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 135109181) is 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCSCC2)nc2nc[nH]n12.
What is the InChIKey of 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AUFVGYCMLWGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c16-9-5-8(6-14-1-3-17-4-2-14)13-10-11-7-12-15(9)10/h5,7H,1-4,6H2,(H,11,12,13).
What are the key properties of 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 251.31 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiomorpholin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 135109181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).