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

C16H12ClN3S — CID 7207489

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESClc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C16H12ClN3S/c17-13-6-4-12(5-7-13)11-21-16-9-8-15(19-20-16)14-3-1-2-10-18-14/h1-10H,11H2
InChIKeyQIPHDQIQTBKYLF-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.48
Rot. Bonds4

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

3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (PubChem CID 7207489) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
PubChem CID7207489
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESClc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C16H12ClN3S/c17-13-6-4-12(5-7-13)11-21-16-9-8-15(19-20-16)14-3-1-2-10-18-14/h1-10H,11H2
InChIKeyQIPHDQIQTBKYLF-UHFFFAOYSA-N
XLogP4.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (CID 7207489) is 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The InChIKey is QIPHDQIQTBKYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-13-6-4-12(5-7-13)11-21-16-9-8-15(19-20-16)14-3-1-2-10-18-14/h1-10H,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine has a molecular weight of 313.81 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 7207489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).