5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one

C17H23FN2OS — CID 59678635

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=CC(SCc2ccc(C(C)(C)C)cc2)C(CF)C1=O
InChIInChI=1S/C17H23FN2OS/c1-17(2,3)13-7-5-12(6-8-13)11-22-15-10-19-20(4)16(21)14(15)9-18/h5-8,10,14-15H,9,11H2,1-4H3
InChIKeyQTAPFGKFBJTHSA-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.63
Rot. Bonds4

About 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one

5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one (PubChem CID 59678635) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one
PubChem CID59678635
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=CC(SCc2ccc(C(C)(C)C)cc2)C(CF)C1=O
InChIInChI=1S/C17H23FN2OS/c1-17(2,3)13-7-5-12(6-8-13)11-22-15-10-19-20(4)16(21)14(15)9-18/h5-8,10,14-15H,9,11H2,1-4H3
InChIKeyQTAPFGKFBJTHSA-UHFFFAOYSA-N
XLogP3.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one (CID 59678635) is 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one is CN1N=CC(SCc2ccc(C(C)(C)C)cc2)C(CF)C1=O.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one?
The InChIKey is QTAPFGKFBJTHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS/c1-17(2,3)13-7-5-12(6-8-13)11-22-15-10-19-20(4)16(21)14(15)9-18/h5-8,10,14-15H,9,11H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one?
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one has a molecular weight of 322.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-4-(fluoromethyl)-2-methyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 59678635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).