1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one

C18H14N4OS — CID 3849148

IUPAC1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESC#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C18H14N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3
InChIKeyNGQKVRMZOGAQOP-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.72
Rot. Bonds4

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

1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one (PubChem CID 3849148) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one
PubChem CID3849148
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one
SMILESC#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIInChI=1S/C18H14N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3
InChIKeyNGQKVRMZOGAQOP-UHFFFAOYSA-N
XLogP2.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The IUPAC name of 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one (CID 3849148) is 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one is C#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one?
The InChIKey is NGQKVRMZOGAQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-3-12-24-18-19-10-8-15(20-18)17-16(23)9-11-22(21-17)14-6-4-13(2)5-7-14/h1,4-11H,12H2,2H3.
What are the key properties of 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one?
1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one has a molecular weight of 334.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-prop-2-ynylsulfanylpyrimidin-4-yl)pyridazin-4-one is sourced from PubChem (CID 3849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).