2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole

C12H11F3N2S — CID 60607055

IUPAC2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole
SMILESCSc1ncc(-c2ccccc2)n1CC(F)(F)F
InChIInChI=1S/C12H11F3N2S/c1-18-11-16-7-10(9-5-3-2-4-6-9)17(11)8-12(13,14)15/h2-7H,8H2,1H3
InChIKeyJJYAEZOINHMGGB-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.83
Rot. Bonds3

About 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole

2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole (PubChem CID 60607055) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole
PubChem CID60607055
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole
SMILESCSc1ncc(-c2ccccc2)n1CC(F)(F)F
InChIInChI=1S/C12H11F3N2S/c1-18-11-16-7-10(9-5-3-2-4-6-9)17(11)8-12(13,14)15/h2-7H,8H2,1H3
InChIKeyJJYAEZOINHMGGB-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole 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 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole?
The IUPAC name of 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole (CID 60607055) is 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole.
What is the SMILES notation for 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole?
The canonical SMILES for 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole is CSc1ncc(-c2ccccc2)n1CC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole?
The InChIKey is JJYAEZOINHMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-18-11-16-7-10(9-5-3-2-4-6-9)17(11)8-12(13,14)15/h2-7H,8H2,1H3.
What are the key properties of 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole?
2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole has a molecular weight of 272.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-phenyl-1-(2,2,2-trifluoroethyl)imidazole is sourced from PubChem (CID 60607055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).