2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine

C12H13ClF3N3OS — CID 106432070

IUPAC2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(C(C)Cl)n(CCSC(F)(F)F)c2n1
InChIInChI=1S/C12H13ClF3N3OS/c1-7(13)10-17-8-3-4-9(20-2)18-11(8)19(10)5-6-21-12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyCSEFSGSBCQPDAW-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.99
Rot. Bonds5

About 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine

2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine (PubChem CID 106432070) has the molecular formula C12H13ClF3N3OS and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
PubChem CID106432070
Molecular FormulaC12H13ClF3N3OS
Molecular Weight339.77 g/mol
Exact Mass339.04
IUPAC Name2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc2nc(C(C)Cl)n(CCSC(F)(F)F)c2n1
InChIInChI=1S/C12H13ClF3N3OS/c1-7(13)10-17-8-3-4-9(20-2)18-11(8)19(10)5-6-21-12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyCSEFSGSBCQPDAW-UHFFFAOYSA-N
XLogP3.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.99
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-(2-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine
CID 106432045
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylpropan-1-amine
CID 115322579
2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322892
N-[2-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylcyclopropanamine
CID 115322999
2-(1-chloroethyl)-5-methoxy-3-(3-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 115322941
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
5-[2-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]ethyl]-1,2,4-oxadiazole
CID 106407211
3-[2-(1-chloroethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-2,2-dimethylpropanamide
CID 106278723
2-(1-chloroethyl)-5-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine
CID 115322528
2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521108
2-(1-chloroethyl)-5-methoxy-3-(2-methylpentan-3-yl)imidazo[4,5-b]pyridine
CID 115322826
2-(1-chloroethyl)-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridine
CID 79294318

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine (CID 106432070) is 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine is COc1ccc2nc(C(C)Cl)n(CCSC(F)(F)F)c2n1.
What is the InChIKey of 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
The InChIKey is CSEFSGSBCQPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3OS/c1-7(13)10-17-8-3-4-9(20-2)18-11(8)19(10)5-6-21-12(14,15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine has a molecular weight of 339.77 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 106432070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).