3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine

C16H12N4O2S — CID 7207450

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESO=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C16H12N4O2S/c21-20(22)13-6-4-12(5-7-13)11-23-16-9-8-15(18-19-16)14-3-1-2-10-17-14/h1-10H,11H2
InChIKeyMECJRHWRDSEQHV-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.74
Rot. Bonds5

About 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine

3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (PubChem CID 7207450) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
PubChem CID7207450
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESO=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C16H12N4O2S/c21-20(22)13-6-4-12(5-7-13)11-23-16-9-8-15(18-19-16)14-3-1-2-10-17-14/h1-10H,11H2
InChIKeyMECJRHWRDSEQHV-UHFFFAOYSA-N
XLogP3.74
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (CID 7207450) is 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is O=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The InChIKey is MECJRHWRDSEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-20(22)13-6-4-12(5-7-13)11-23-16-9-8-15(18-19-16)14-3-1-2-10-17-14/h1-10H,11H2.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine has a molecular weight of 324.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 7207450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).