2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one

C19H18ClF5N2O2S — CID 57274060

IUPAC2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C(F)=C(F)OC(F)(F)F)cc1
InChIInChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3
InChIKeyLSABEBRBCHSUSU-UHFFFAOYSA-N
MW468.88 g/mol
LogP6.61
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one (PubChem CID 57274060) has the molecular formula C19H18ClF5N2O2S and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
PubChem CID57274060
Molecular FormulaC19H18ClF5N2O2S
Molecular Weight468.88 g/mol
Exact Mass468.07
IUPAC Name2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
SMILESCC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C(F)=C(F)OC(F)(F)F)cc1
InChIInChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3
InChIKeyLSABEBRBCHSUSU-UHFFFAOYSA-N
XLogP6.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl) trifluoromethanesulfonate
CID 118223516
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293242
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one (CID 57274060) is 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one is CC(Sc1cnn(C(C)(C)C)c(=O)c1Cl)c1ccc(C(F)=C(F)OC(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
The InChIKey is LSABEBRBCHSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF5N2O2S/c1-10(30-13-9-26-27(18(2,3)4)17(28)14(13)20)11-5-7-12(8-6-11)15(21)16(22)29-19(23,24)25/h5-10H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one has a molecular weight of 468.88 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 57274060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).