3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine

C17H12FN3O2S — CID 7205898

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCc3ccccc3F)nn2)c1
InChIInChI=1S/C17H12FN3O2S/c18-15-7-2-1-4-13(15)11-24-17-9-8-16(19-20-17)12-5-3-6-14(10-12)21(22)23/h1-10H,11H2
InChIKeyFCWPNASDYVVINV-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.48
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine

3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine (PubChem CID 7205898) has the molecular formula C17H12FN3O2S and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine
PubChem CID7205898
Molecular FormulaC17H12FN3O2S
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc(SCc3ccccc3F)nn2)c1
InChIInChI=1S/C17H12FN3O2S/c18-15-7-2-1-4-13(15)11-24-17-9-8-16(19-20-17)12-5-3-6-14(10-12)21(22)23/h1-10H,11H2
InChIKeyFCWPNASDYVVINV-UHFFFAOYSA-N
XLogP4.48
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine (CID 7205898) is 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine is O=[N+]([O-])c1cccc(-c2ccc(SCc3ccccc3F)nn2)c1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine?
The InChIKey is FCWPNASDYVVINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S/c18-15-7-2-1-4-13(15)11-24-17-9-8-16(19-20-17)12-5-3-6-14(10-12)21(22)23/h1-10H,11H2.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine?
3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine has a molecular weight of 341.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-6-(3-nitrophenyl)pyridazine is sourced from PubChem (CID 7205898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).