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

C17H14ClN3S — CID 122542941

IUPAC3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESCc1ccc(CSc2ccc(-c3ccccn3)nn2)c(Cl)c1
InChIInChI=1S/C17H14ClN3S/c1-12-5-6-13(14(18)10-12)11-22-17-8-7-16(20-21-17)15-4-2-3-9-19-15/h2-10H,11H2,1H3
InChIKeyIBNCAUNQPBVGDI-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.79
Rot. Bonds4

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

3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (PubChem CID 122542941) has the molecular formula C17H14ClN3S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
PubChem CID122542941
Molecular FormulaC17H14ClN3S
Molecular Weight327.84 g/mol
Exact Mass327.06
IUPAC Name3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
SMILESCc1ccc(CSc2ccc(-c3ccccn3)nn2)c(Cl)c1
InChIInChI=1S/C17H14ClN3S/c1-12-5-6-13(14(18)10-12)11-22-17-8-7-16(20-21-17)15-4-2-3-9-19-15/h2-10H,11H2,1H3
InChIKeyIBNCAUNQPBVGDI-UHFFFAOYSA-N
XLogP4.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine (CID 122542941) is 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is Cc1ccc(CSc2ccc(-c3ccccn3)nn2)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
The InChIKey is IBNCAUNQPBVGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S/c1-12-5-6-13(14(18)10-12)11-22-17-8-7-16(20-21-17)15-4-2-3-9-19-15/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine?
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine has a molecular weight of 327.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 122542941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).