2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid

C12H9Cl3N2O2S — CID 81337282

IUPAC2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2O2S/c1-6-4-16-12(20-5-11(18)19)17(6)10-3-8(14)7(13)2-9(10)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyKSDJZYUEQPTNAR-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.32
Rot. Bonds4

About 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337282) has the molecular formula C12H9Cl3N2O2S and a molecular weight of 351.64 g/mol. Its IUPAC name is 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337282
Molecular FormulaC12H9Cl3N2O2S
Molecular Weight351.64 g/mol
Exact Mass349.95
IUPAC Name2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl3N2O2S/c1-6-4-16-12(20-5-11(18)19)17(6)10-3-8(14)7(13)2-9(10)15/h2-4H,5H2,1H3,(H,18,19)
InChIKeyKSDJZYUEQPTNAR-UHFFFAOYSA-N
XLogP4.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chloro-4-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337054
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721
2-[1-(5-bromo-2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336656
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[1-(2-bromo-3-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 103480959
2-[1-(2,4-dibromophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337652
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid (CID 81337282) is 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KSDJZYUEQPTNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2S/c1-6-4-16-12(20-5-11(18)19)17(6)10-3-8(14)7(13)2-9(10)15/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 351.64 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2,4,5-trichlorophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).