3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one

C17H16N4OS — CID 1485000

IUPAC3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one
SMILESCCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C17H16N4OS/c1-3-23-17-18-10-8-14(19-17)16-15(22)9-11-21(20-16)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyQCLHNTMULVZWCW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.11
Rot. Bonds4

About 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one

3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one (PubChem CID 1485000) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one
PubChem CID1485000
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one
SMILESCCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C17H16N4OS/c1-3-23-17-18-10-8-14(19-17)16-15(22)9-11-21(20-16)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3
InChIKeyQCLHNTMULVZWCW-UHFFFAOYSA-N
XLogP3.11
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one (CID 1485000) is 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one is CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1.
What is the InChIKey of 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one?
The InChIKey is QCLHNTMULVZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-3-23-17-18-10-8-14(19-17)16-15(22)9-11-21(20-16)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3.
What are the key properties of 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one?
3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylpyrimidin-4-yl)-1-(4-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 1485000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).