2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine

C12H16ClN3S — CID 79294900

IUPAC2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
SMILESCSCCCn1c(CCCl)nc2cccnc21
InChIInChI=1S/C12H16ClN3S/c1-17-9-3-8-16-11(5-6-13)15-10-4-2-7-14-12(10)16/h2,4,7H,3,5-6,8-9H2,1H3
InChIKeyXDIVKVNMUZUMLG-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.97
Rot. Bonds6

About 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine (PubChem CID 79294900) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
PubChem CID79294900
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
SMILESCSCCCn1c(CCCl)nc2cccnc21
InChIInChI=1S/C12H16ClN3S/c1-17-9-3-8-16-11(5-6-13)15-10-4-2-7-14-12(10)16/h2,4,7H,3,5-6,8-9H2,1H3
InChIKeyXDIVKVNMUZUMLG-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine (CID 79294900) is 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine is CSCCCn1c(CCCl)nc2cccnc21.
What is the InChIKey of 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is XDIVKVNMUZUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-17-9-3-8-16-11(5-6-13)15-10-4-2-7-14-12(10)16/h2,4,7H,3,5-6,8-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 269.80 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-(3-methylsulfanylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 79294900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).