2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one

C25H29FN2OS — CID 134137390

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2c(-c3ccccc3)nn(C(C)(C)C)c(=O)c2F)cc1
InChIInChI=1S/C25H29FN2OS/c1-24(2,3)19-14-12-17(13-15-19)16-30-22-20(26)23(29)28(25(4,5)6)27-21(22)18-10-8-7-9-11-18/h7-15H,16H2,1-6H3
InChIKeyDYBUGWWOBZJTAN-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.39
Rot. Bonds4

About 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one

2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one (PubChem CID 134137390) has the molecular formula C25H29FN2OS and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one
PubChem CID134137390
Molecular FormulaC25H29FN2OS
Molecular Weight424.59 g/mol
Exact Mass424.20
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one
SMILESCC(C)(C)c1ccc(CSc2c(-c3ccccc3)nn(C(C)(C)C)c(=O)c2F)cc1
InChIInChI=1S/C25H29FN2OS/c1-24(2,3)19-14-12-17(13-15-19)16-30-22-20(26)23(29)28(25(4,5)6)27-21(22)18-10-8-7-9-11-18/h7-15H,16H2,1-6H3
InChIKeyDYBUGWWOBZJTAN-UHFFFAOYSA-N
XLogP6.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one (CID 134137390) is 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one is CC(C)(C)c1ccc(CSc2c(-c3ccccc3)nn(C(C)(C)C)c(=O)c2F)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one?
The InChIKey is DYBUGWWOBZJTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2OS/c1-24(2,3)19-14-12-17(13-15-19)16-30-22-20(26)23(29)28(25(4,5)6)27-21(22)18-10-8-7-9-11-18/h7-15H,16H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one has a molecular weight of 424.59 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoro-6-phenylpyridazin-3-one is sourced from PubChem (CID 134137390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).