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

C17H16BrN3O2S — CID 7896449

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C17H16BrN3O2S/c1-22-14-7-5-12(6-8-14)16-19-17(21-20-16)24-10-9-23-15-4-2-3-13(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,20,21)
InChIKeyCSOBVLXCKCKFDQ-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.41
Rot. Bonds7

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

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 7896449) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID7896449
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3cccc(Br)c3)n[nH]2)cc1
InChIInChI=1S/C17H16BrN3O2S/c1-22-14-7-5-12(6-8-14)16-19-17(21-20-16)24-10-9-23-15-4-2-3-13(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,20,21)
InChIKeyCSOBVLXCKCKFDQ-UHFFFAOYSA-N
XLogP4.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896445
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole (CID 7896449) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is COc1ccc(-c2nc(SCCOc3cccc(Br)c3)n[nH]2)cc1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is CSOBVLXCKCKFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-22-14-7-5-12(6-8-14)16-19-17(21-20-16)24-10-9-23-15-4-2-3-13(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,20,21).
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole?
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 406.31 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 7896449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).