2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one

C13H14N8OS — CID 59603566

IUPAC2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCSCC2)ncn1
InChIInChI=1S/C13H14N8OS/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKeyRNUYQJMMQZQPJZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.09
Rot. Bonds3

About 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one

2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 59603566) has the molecular formula C13H14N8OS and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID59603566
Molecular FormulaC13H14N8OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCSCC2)ncn1
InChIInChI=1S/C13H14N8OS/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKeyRNUYQJMMQZQPJZ-UHFFFAOYSA-N
XLogP0.09
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 59603566) is 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one is O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCSCC2)ncn1.
What is the InChIKey of 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is RNUYQJMMQZQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8OS/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2.
What are the key properties of 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 330.38 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-thiomorpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59603566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).