1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole

C12H11F3N2S — CID 47124411

IUPAC1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
SMILESCn1ccnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2S/c1-17-7-6-16-11(17)18-8-9-2-4-10(5-3-9)12(13,14)15/h2-7H,8H2,1H3
InChIKeyCAGNAFHCKCZJOW-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.73
Rot. Bonds3

About 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole

1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole (PubChem CID 47124411) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
PubChem CID47124411
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
SMILESCn1ccnc1SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2S/c1-17-7-6-16-11(17)18-8-9-2-4-10(5-3-9)12(13,14)15/h2-7H,8H2,1H3
InChIKeyCAGNAFHCKCZJOW-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The IUPAC name of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole (CID 47124411) is 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole.
What is the SMILES notation for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The canonical SMILES for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole is Cn1ccnc1SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
The InChIKey is CAGNAFHCKCZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-17-7-6-16-11(17)18-8-9-2-4-10(5-3-9)12(13,14)15/h2-7H,8H2,1H3.
What are the key properties of 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole?
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole has a molecular weight of 272.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole is sourced from PubChem (CID 47124411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).