2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid

C12H9F3N2O2S — CID 81337694

IUPAC2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(F)c(F)c2F)c(SCC(=O)O)n1
InChIInChI=1S/C12H9F3N2O2S/c1-6-4-17(12(16-6)20-5-9(18)19)8-3-2-7(13)10(14)11(8)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyLCFAGUOWKIOSPK-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337694) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337694
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(F)c(F)c2F)c(SCC(=O)O)n1
InChIInChI=1S/C12H9F3N2O2S/c1-6-4-17(12(16-6)20-5-9(18)19)8-3-2-7(13)10(14)11(8)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyLCFAGUOWKIOSPK-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343102
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81335869
2-[1-(2-chloro-4-cyanophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107809539
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221
2-(1-isoquinolin-5-yl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81344641
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336771
2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337097
2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 114257775

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid (CID 81337694) is 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2ccc(F)c(F)c2F)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is LCFAGUOWKIOSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-6-4-17(12(16-6)20-5-9(18)19)8-3-2-7(13)10(14)11(8)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 302.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).