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

C22H23BrFN3OS — CID 2409626

IUPAC3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
SMILESFc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C22H23BrFN3OS/c23-16-10-12-18(13-11-16)28-14-15-29-22-26-25-21(19-8-4-5-9-20(19)24)27(22)17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2
InChIKeyLXWYQJVXTJMACJ-UHFFFAOYSA-N
MW476.42 g/mol
LogP6.52
Rot. Bonds7

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

3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole (PubChem CID 2409626) has the molecular formula C22H23BrFN3OS and a molecular weight of 476.42 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
PubChem CID2409626
Molecular FormulaC22H23BrFN3OS
Molecular Weight476.42 g/mol
Exact Mass475.07
IUPAC Name3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
SMILESFc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C22H23BrFN3OS/c23-16-10-12-18(13-11-16)28-14-15-29-22-26-25-21(19-8-4-5-9-20(19)24)27(22)17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2
InChIKeyLXWYQJVXTJMACJ-UHFFFAOYSA-N
XLogP6.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 56.52
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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Related Compounds

3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612
4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 112775742
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 4965471
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 3982093
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373727

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole (CID 2409626) is 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole is Fc1ccccc1-c1nnc(SCCOc2ccc(Br)cc2)n1C1CCCCC1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole?
The InChIKey is LXWYQJVXTJMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3OS/c23-16-10-12-18(13-11-16)28-14-15-29-22-26-25-21(19-8-4-5-9-20(19)24)27(22)17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-15H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole?
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole has a molecular weight of 476.42 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 2409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).