2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one

C20H27ClN2O3S — CID 88522153

IUPAC2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)C(S)COc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H27ClN2O3S/c1-13(2)17(27)12-25-15-8-6-14(7-9-15)11-26-16-10-22-23(20(3,4)5)19(24)18(16)21/h6-10,13,17,27H,11-12H2,1-5H3
InChIKeyVHWNTNZOXLINDM-UHFFFAOYSA-N
MW410.97 g/mol
LogP4.56
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one (PubChem CID 88522153) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one
PubChem CID88522153
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)C(S)COc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H27ClN2O3S/c1-13(2)17(27)12-25-15-8-6-14(7-9-15)11-26-16-10-22-23(20(3,4)5)19(24)18(16)21/h6-10,13,17,27H,11-12H2,1-5H3
InChIKeyVHWNTNZOXLINDM-UHFFFAOYSA-N
XLogP4.56
TPSA53.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-4-chloro-5-[[4-(4-fluorobutan-2-yloxy)phenyl]methoxy]pyridazin-3-one
CID 24864644
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]methoxy]-4-chloropyridazin-3-one
CID 90037171
2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-tert-butyl-4-chloro-5-[[4-[1-(3-fluoropropoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293242
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 118229024
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-5-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]phenyl]methoxy]-4-chloropyridazin-3-one
CID 59678629
2-tert-butyl-4-chloro-5-[[4-[2-(3-fluoropropoxy)ethoxymethyl]phenyl]methoxy]pyridazin-3-one
CID 90062690

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one (CID 88522153) is 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one is CC(C)C(S)COc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one?
The InChIKey is VHWNTNZOXLINDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c1-13(2)17(27)12-25-15-8-6-14(7-9-15)11-26-16-10-22-23(20(3,4)5)19(24)18(16)21/h6-10,13,17,27H,11-12H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one has a molecular weight of 410.97 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-(3-methyl-2-sulfanylbutoxy)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 88522153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).