3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine

C20H17F3N2S — CID 43936965

IUPAC3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
SMILESCc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)c(C)c1
InChIInChI=1S/C20H17F3N2S/c1-13-3-8-17(14(2)11-13)18-9-10-19(25-24-18)26-12-15-4-6-16(7-5-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyMSFNBKFOMKSBIJ-UHFFFAOYSA-N
MW374.43 g/mol
LogP6.07
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine

3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine (PubChem CID 43936965) has the molecular formula C20H17F3N2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
PubChem CID43936965
Molecular FormulaC20H17F3N2S
Molecular Weight374.43 g/mol
Exact Mass374.11
IUPAC Name3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
SMILESCc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)c(C)c1
InChIInChI=1S/C20H17F3N2S/c1-13-3-8-17(14(2)11-13)18-9-10-19(25-24-18)26-12-15-4-6-16(7-5-15)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyMSFNBKFOMKSBIJ-UHFFFAOYSA-N
XLogP6.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The IUPAC name of 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine (CID 43936965) is 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The canonical SMILES for 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine is Cc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The InChIKey is MSFNBKFOMKSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2S/c1-13-3-8-17(14(2)11-13)18-9-10-19(25-24-18)26-12-15-4-6-16(7-5-15)20(21,22)23/h3-11H,12H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine has a molecular weight of 374.43 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine is sourced from PubChem (CID 43936965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).