3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine

C16H11Cl2N3S — CID 41084936

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine
SMILESClc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1Cl
InChIInChI=1S/C16H11Cl2N3S/c17-13-2-1-11(9-14(13)18)10-22-16-4-3-15(20-21-16)12-5-7-19-8-6-12/h1-9H,10H2
InChIKeyMWZOZKSJZQZQIQ-UHFFFAOYSA-N
MW348.26 g/mol
LogP5.14
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine

3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine (PubChem CID 41084936) has the molecular formula C16H11Cl2N3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine
PubChem CID41084936
Molecular FormulaC16H11Cl2N3S
Molecular Weight348.26 g/mol
Exact Mass347.01
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine
SMILESClc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1Cl
InChIInChI=1S/C16H11Cl2N3S/c17-13-2-1-11(9-14(13)18)10-22-16-4-3-15(20-21-16)12-5-7-19-8-6-12/h1-9H,10H2
InChIKeyMWZOZKSJZQZQIQ-UHFFFAOYSA-N
XLogP5.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine (CID 41084936) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine is Clc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1Cl.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine?
The InChIKey is MWZOZKSJZQZQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3S/c17-13-2-1-11(9-14(13)18)10-22-16-4-3-15(20-21-16)12-5-7-19-8-6-12/h1-9H,10H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine?
3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine has a molecular weight of 348.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-6-pyridin-4-ylpyridazine is sourced from PubChem (CID 41084936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).