4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine

C22H15F3N4S — CID 18176628

IUPAC4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H15F3N4S/c1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3
InChIKeyGUJWTFCHHKPEFH-UHFFFAOYSA-N
MW424.45 g/mol
LogP6.01
Rot. Bonds4

About 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine

4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine (PubChem CID 18176628) has the molecular formula C22H15F3N4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine.

Molecular Properties

Compound Name4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
PubChem CID18176628
Molecular FormulaC22H15F3N4S
Molecular Weight424.45 g/mol
Exact Mass424.10
IUPAC Name4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine
SMILESCSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H15F3N4S/c1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3
InChIKeyGUJWTFCHHKPEFH-UHFFFAOYSA-N
XLogP6.01
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The IUPAC name of 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine (CID 18176628) is 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine.
What is the SMILES notation for 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The canonical SMILES for 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine is CSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
The InChIKey is GUJWTFCHHKPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4S/c1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25/h2-13H,1H3.
What are the key properties of 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine?
4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine has a molecular weight of 424.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine is sourced from PubChem (CID 18176628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).