3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole

C21H23BrFN4OS+ — CID 2536216

IUPAC3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(C[NH+]3CCCC3)nnc2SCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrFN4OS/c22-16-3-9-19(10-4-16)28-13-14-29-21-25-24-20(15-26-11-1-2-12-26)27(21)18-7-5-17(23)6-8-18/h3-10H,1-2,11-15H2/p+1
InChIKeyYBQBUTKRYDXIDW-UHFFFAOYSA-O
MW478.41 g/mol
LogP3.52
Rot. Bonds8

About 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole

3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole (PubChem CID 2536216) has the molecular formula C21H23BrFN4OS+ and a molecular weight of 478.41 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
PubChem CID2536216
Molecular FormulaC21H23BrFN4OS+
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Name3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(C[NH+]3CCCC3)nnc2SCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrFN4OS/c22-16-3-9-19(10-4-16)28-13-14-29-21-25-24-20(15-26-11-1-2-12-26)27(21)18-7-5-17(23)6-8-18/h3-10H,1-2,11-15H2/p+1
InChIKeyYBQBUTKRYDXIDW-UHFFFAOYSA-O
XLogP3.52
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.52
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-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-bromophenyl)-2-[2-(4-fluorophenoxy)ethylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366429
(1R)-1-[4-(4-fluorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7256939
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 2409315
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole (CID 2536216) is 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole is Fc1ccc(-n2c(C[NH+]3CCCC3)nnc2SCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole?
The InChIKey is YBQBUTKRYDXIDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22BrFN4OS/c22-16-3-9-19(10-4-16)28-13-14-29-21-25-24-20(15-26-11-1-2-12-26)27(21)18-7-5-17(23)6-8-18/h3-10H,1-2,11-15H2/p+1.
What are the key properties of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole?
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole has a molecular weight of 478.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2536216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).