3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

C14H11BrClN3OS — CID 33294613

IUPAC3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1ccc(OCCSc2nnc3ccccn23)c(Br)c1
InChIInChI=1S/C14H11BrClN3OS/c15-11-9-10(16)4-5-12(11)20-7-8-21-14-18-17-13-3-1-2-6-19(13)14/h1-6,9H,7-8H2
InChIKeyRMMRMDXMJAGSJM-UHFFFAOYSA-N
MW384.69 g/mol
LogP4.32
Rot. Bonds5

About 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine

3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 33294613) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID33294613
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESClc1ccc(OCCSc2nnc3ccccn23)c(Br)c1
InChIInChI=1S/C14H11BrClN3OS/c15-11-9-10(16)4-5-12(11)20-7-8-21-14-18-17-13-3-1-2-6-19(13)14/h1-6,9H,7-8H2
InChIKeyRMMRMDXMJAGSJM-UHFFFAOYSA-N
XLogP4.32
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 33294613) is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is Clc1ccc(OCCSc2nnc3ccccn23)c(Br)c1.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is RMMRMDXMJAGSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c15-11-9-10(16)4-5-12(11)20-7-8-21-14-18-17-13-3-1-2-6-19(13)14/h1-6,9H,7-8H2.
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 384.69 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 33294613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).