3-benzylsulfanyl-6-pyridin-4-ylpyridazine

C16H13N3S — CID 6623957

IUPAC3-benzylsulfanyl-6-pyridin-4-ylpyridazine
SMILESc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1
InChIInChI=1S/C16H13N3S/c1-2-4-13(5-3-1)12-20-16-7-6-15(18-19-16)14-8-10-17-11-9-14/h1-11H,12H2
InChIKeyDULSYOWVMZLJEW-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.83
Rot. Bonds4

About 3-benzylsulfanyl-6-pyridin-4-ylpyridazine

3-benzylsulfanyl-6-pyridin-4-ylpyridazine (PubChem CID 6623957) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-pyridin-4-ylpyridazine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-pyridin-4-ylpyridazine
PubChem CID6623957
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name3-benzylsulfanyl-6-pyridin-4-ylpyridazine
SMILESc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1
InChIInChI=1S/C16H13N3S/c1-2-4-13(5-3-1)12-20-16-7-6-15(18-19-16)14-8-10-17-11-9-14/h1-11H,12H2
InChIKeyDULSYOWVMZLJEW-UHFFFAOYSA-N
XLogP3.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-pyridin-4-ylpyridazine?
The IUPAC name of 3-benzylsulfanyl-6-pyridin-4-ylpyridazine (CID 6623957) is 3-benzylsulfanyl-6-pyridin-4-ylpyridazine.
What is the SMILES notation for 3-benzylsulfanyl-6-pyridin-4-ylpyridazine?
The canonical SMILES for 3-benzylsulfanyl-6-pyridin-4-ylpyridazine is c1ccc(CSc2ccc(-c3ccncc3)nn2)cc1.
What is the InChIKey of 3-benzylsulfanyl-6-pyridin-4-ylpyridazine?
The InChIKey is DULSYOWVMZLJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-4-13(5-3-1)12-20-16-7-6-15(18-19-16)14-8-10-17-11-9-14/h1-11H,12H2.
What are the key properties of 3-benzylsulfanyl-6-pyridin-4-ylpyridazine?
3-benzylsulfanyl-6-pyridin-4-ylpyridazine has a molecular weight of 279.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-pyridin-4-ylpyridazine is sourced from PubChem (CID 6623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).