1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one

C12H10N4OS — CID 59743369

IUPAC1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one
SMILESCSc1nccc(-n2[nH]c(=O)c3ccccc32)n1
InChIInChI=1S/C12H10N4OS/c1-18-12-13-7-6-10(14-12)16-9-5-3-2-4-8(9)11(17)15-16/h2-7H,1H3,(H,15,17)
InChIKeyXYAYIGATFHCAQG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds2

About 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one

1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one (PubChem CID 59743369) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one.

Molecular Properties

Compound Name1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one
PubChem CID59743369
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one
SMILESCSc1nccc(-n2[nH]c(=O)c3ccccc32)n1
InChIInChI=1S/C12H10N4OS/c1-18-12-13-7-6-10(14-12)16-9-5-3-2-4-8(9)11(17)15-16/h2-7H,1H3,(H,15,17)
InChIKeyXYAYIGATFHCAQG-UHFFFAOYSA-N
XLogP1.83
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one?
The IUPAC name of 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one (CID 59743369) is 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one.
What is the SMILES notation for 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one?
The canonical SMILES for 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one is CSc1nccc(-n2[nH]c(=O)c3ccccc32)n1.
What is the InChIKey of 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one?
The InChIKey is XYAYIGATFHCAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-18-12-13-7-6-10(14-12)16-9-5-3-2-4-8(9)11(17)15-16/h2-7H,1H3,(H,15,17).
What are the key properties of 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one?
1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one has a molecular weight of 258.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpyrimidin-4-yl)-2H-indazol-3-one is sourced from PubChem (CID 59743369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).