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

C14H12BrN3OS — CID 60626196

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1cccc(OCCSc2nnc3ccccn23)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-4-3-5-12(10-11)19-8-9-20-14-17-16-13-6-1-2-7-18(13)14/h1-7,10H,8-9H2
InChIKeyWKPXDBVPYIBEMT-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.66
Rot. Bonds5

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

3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 60626196) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID60626196
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESBrc1cccc(OCCSc2nnc3ccccn23)c1
InChIInChI=1S/C14H12BrN3OS/c15-11-4-3-5-12(10-11)19-8-9-20-14-17-16-13-6-1-2-7-18(13)14/h1-7,10H,8-9H2
InChIKeyWKPXDBVPYIBEMT-UHFFFAOYSA-N
XLogP3.66
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.66
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-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 60626196) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is Brc1cccc(OCCSc2nnc3ccccn23)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WKPXDBVPYIBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-4-3-5-12(10-11)19-8-9-20-14-17-16-13-6-1-2-7-18(13)14/h1-7,10H,8-9H2.
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 350.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 60626196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).