6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine

C13H14BrClN6 — CID 106303086

IUPAC6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
SMILESCCn1cnnc1Cn1c(CCCl)nc2cc(Br)cnc21
InChIInChI=1S/C13H14BrClN6/c1-2-20-8-17-19-12(20)7-21-11(3-4-15)18-10-5-9(14)6-16-13(10)21/h5-6,8H,2-4,7H2,1H3
InChIKeyJZLLAQHUBOMUCJ-UHFFFAOYSA-N
MW369.65 g/mol
LogP2.63
Rot. Bonds5

About 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine

6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 106303086) has the molecular formula C13H14BrClN6 and a molecular weight of 369.65 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID106303086
Molecular FormulaC13H14BrClN6
Molecular Weight369.65 g/mol
Exact Mass368.02
IUPAC Name6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
SMILESCCn1cnnc1Cn1c(CCCl)nc2cc(Br)cnc21
InChIInChI=1S/C13H14BrClN6/c1-2-20-8-17-19-12(20)7-21-11(3-4-15)18-10-5-9(14)6-16-13(10)21/h5-6,8H,2-4,7H2,1H3
InChIKeyJZLLAQHUBOMUCJ-UHFFFAOYSA-N
XLogP2.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094
2-(2-chloroethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106302994
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
6-bromo-2-(2-chloroethyl)-3-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79302336
5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 79302970
6-bromo-2-(2-chloroethyl)-3-(3-methyl-2-propan-2-ylbutyl)imidazo[4,5-b]pyridine
CID 102906922
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
N-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79302404
6-bromo-2-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 79301903
6-bromo-2-(2-chloroethyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 103008938

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine (CID 106303086) is 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine is CCn1cnnc1Cn1c(CCCl)nc2cc(Br)cnc21.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is JZLLAQHUBOMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN6/c1-2-20-8-17-19-12(20)7-21-11(3-4-15)18-10-5-9(14)6-16-13(10)21/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine?
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 369.65 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 106303086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).