2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one

C17H22Cl2N2OSSi — CID 15260477

IUPAC2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SC[Si](C)(C)c2cccc(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C17H22Cl2N2OSSi/c1-17(2,3)21-16(22)15(19)14(10-20-21)23-11-24(4,5)13-8-6-7-12(18)9-13/h6-10H,11H2,1-5H3
InChIKeyZRVAPLHADSSMTO-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.55
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one (PubChem CID 15260477) has the molecular formula C17H22Cl2N2OSSi and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one
PubChem CID15260477
Molecular FormulaC17H22Cl2N2OSSi
Molecular Weight401.44 g/mol
Exact Mass400.06
IUPAC Name2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SC[Si](C)(C)c2cccc(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C17H22Cl2N2OSSi/c1-17(2,3)21-16(22)15(19)14(10-20-21)23-11-24(4,5)13-8-6-7-12(18)9-13/h6-10H,11H2,1-5H3
InChIKeyZRVAPLHADSSMTO-UHFFFAOYSA-N
XLogP4.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
CID 10938510
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one
CID 9497450
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
2-tert-butyl-4-chloro-5-[(2-hydroxy-2-phenylethyl)amino]pyridazin-3-one
CID 49225583
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 71937201
2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
CID 22358088
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 57274060
2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
CID 66547482

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one (CID 15260477) is 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SC[Si](C)(C)c2cccc(Cl)c2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is ZRVAPLHADSSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2OSSi/c1-17(2,3)21-16(22)15(19)14(10-20-21)23-11-24(4,5)13-8-6-7-12(18)9-13/h6-10H,11H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 401.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 15260477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).