5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole

C11H12BrN3OS — CID 104588095

IUPAC5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCOc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3OS/c1-15-11(13-8-14-15)17-6-5-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyZTYYXEALWFBIJH-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.75
Rot. Bonds5

About 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole

5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole (PubChem CID 104588095) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
PubChem CID104588095
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
SMILESCn1ncnc1SCCOc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3OS/c1-15-11(13-8-14-15)17-6-5-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyZTYYXEALWFBIJH-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.75
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 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole (CID 104588095) is 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole is Cn1ncnc1SCCOc1cccc(Br)c1.
What is the InChIKey of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole?
The InChIKey is ZTYYXEALWFBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-15-11(13-8-14-15)17-6-5-16-10-4-2-3-9(12)7-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole?
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole has a molecular weight of 314.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 104588095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).