2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane

C59H80Cl3FN6O6S — CID 159544953

About 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane

2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane (PubChem CID 159544953) has the molecular formula C59H80Cl3FN6O6S and a molecular weight of 1125.75 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane.

Molecular Properties

• Compound Name: 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
• PubChem CID: 159544953
• Molecular Formula: C59H80Cl3FN6O6S
• Molecular Weight: 1125.75 g/mol
• Exact Mass: 1123.49
• IUPAC Name: 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
• SMILES: C.CC(C)(C)n1ncc(SCc2ccc(CCCC[18F])cc2)c(Cl)c1=O.CCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.CCCOCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
• InChI: InChI=1S/C20H27ClN2O2.C19H24ClFN2OS.C19H25ClN2O3.CH4/c1-5-6-7-8-15-9-11-16(12-10-15)14-25-17-13-22-23(20(2,3)4)19(24)18(17)21;1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21;1-5-10-24-12-14-6-8-15(9-7-14)13-25-16-11-21-22(19(2,3)4)18(23)17(16)20;/h9-13H,5-8,14H2,1-4H3;7-10,12H,4-6,11,13H2,1-3H3;6-9,11H,5,10,12-13H2,1-4H3;1H4/i;21-1
• InChIKey: MERKMWCCRCBIMJ-PXUYIHRSSA-N
• XLogP: 14.99
• TPSA: 132.36 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.75
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane?

The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane (CID 159544953) is 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane.

What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane?

The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane is C.CC(C)(C)n1ncc(SCc2ccc(CCCC[18F])cc2)c(Cl)c1=O.CCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.CCCOCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.

What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane?

The InChIKey is MERKMWCCRCBIMJ-PXUYIHRSSA-N. The full InChI is InChI=1S/C20H27ClN2O2.C19H24ClFN2OS.C19H25ClN2O3.CH4/c1-5-6-7-8-15-9-11-16(12-10-15)14-25-17-13-22-23(20(2,3)4)19(24)18(17)21;1-19(2,3)23-18(24)17(20)16(12-22-23)25-13-15-9-7-14(8-10-15)6-4-5-11-21;1-5-10-24-12-14-6-8-15(9-7-14)13-25-16-11-21-22(19(2,3)4)18(23)17(16)20;/h9-13H,5-8,14H2,1-4H3;7-10,12H,4-6,11,13H2,1-3H3;6-9,11H,5,10,12-13H2,1-4H3;1H4/i;21-1;;.

What are the key properties of 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane?

2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane has a molecular weight of 1125.75 g/mol, XLogP of 14.99, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane is sourced from PubChem (CID 159544953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).