2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine

C12H13ClF3N3OS — CID 106432045

IUPAC2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CCSC(F)(F)F)c2n1
InChIInChI=1S/C12H13ClF3N3OS/c1-20-10-3-2-8-11(18-10)19(9(17-8)4-5-13)6-7-21-12(14,15)16/h2-3H,4-7H2,1H3
InChIKeySNEIENRYBZEGQU-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.47
Rot. Bonds6

About 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine

2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine (PubChem CID 106432045) has the molecular formula C12H13ClF3N3OS and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
PubChem CID106432045
Molecular FormulaC12H13ClF3N3OS
Molecular Weight339.77 g/mol
Exact Mass339.04
IUPAC Name2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(CCCl)n(CCSC(F)(F)F)c2n1
InChIInChI=1S/C12H13ClF3N3OS/c1-20-10-3-2-8-11(18-10)19(9(17-8)4-5-13)6-7-21-12(14,15)16/h2-3H,4-7H2,1H3
InChIKeySNEIENRYBZEGQU-UHFFFAOYSA-N
XLogP3.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432070
2-(2-chloroethyl)-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106431903
2-(2-chloroethyl)-3-(2-cyclopropylethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 113286951
2-(2-chloroethyl)-5-methoxy-3-(2,2,3,3-tetrafluoropropyl)imidazo[4,5-b]pyridine
CID 106295014
2-(2-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322893
2-(2-chloroethyl)-5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 82874251
2-(2-chloroethyl)-3-(3-ethylpentan-3-yl)-5-methoxyimidazo[4,5-b]pyridine
CID 115323122
2-(2-chloroethyl)-5-methoxy-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115322705
2-(2-chloroethyl)-5-methoxy-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 115323175
2-[[2-(2-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 115322869
2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
2-(chloromethyl)-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]imidazo[4,5-b]pyridine
CID 115322937

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine (CID 106432045) is 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine is COc1ccc2nc(CCCl)n(CCSC(F)(F)F)c2n1.
What is the InChIKey of 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The InChIKey is SNEIENRYBZEGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3OS/c1-20-10-3-2-8-11(18-10)19(9(17-8)4-5-13)6-7-21-12(14,15)16/h2-3H,4-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine has a molecular weight of 339.77 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 106432045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).