3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine

C20H14ClFN4S — CID 41005997

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine
SMILESFc1cccc(Cl)c1CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1
InChIInChI=1S/C20H14ClFN4S/c21-17-2-1-3-18(22)16(17)12-27-20-9-8-19(24-25-20)14-4-6-15(7-5-14)26-11-10-23-13-26/h1-11,13H,12H2
InChIKeySTBORIYNXTUVEH-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.41
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine (PubChem CID 41005997) has the molecular formula C20H14ClFN4S and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine
PubChem CID41005997
Molecular FormulaC20H14ClFN4S
Molecular Weight396.88 g/mol
Exact Mass396.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine
SMILESFc1cccc(Cl)c1CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1
InChIInChI=1S/C20H14ClFN4S/c21-17-2-1-3-18(22)16(17)12-27-20-9-8-19(24-25-20)14-4-6-15(7-5-14)26-11-10-23-13-26/h1-11,13H,12H2
InChIKeySTBORIYNXTUVEH-UHFFFAOYSA-N
XLogP5.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine (CID 41005997) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine is Fc1cccc(Cl)c1CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine?
The InChIKey is STBORIYNXTUVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4S/c21-17-2-1-3-18(22)16(17)12-27-20-9-8-19(24-25-20)14-4-6-15(7-5-14)26-11-10-23-13-26/h1-11,13H,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine has a molecular weight of 396.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-imidazol-1-ylphenyl)pyridazine is sourced from PubChem (CID 41005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).