3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

C19H17BrF3N3OS — CID 21164336

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3N3OS/c1-2-26-17(11-27-16-5-3-4-14(10-16)19(21,22)23)24-25-18(26)28-12-13-6-8-15(20)9-7-13/h3-10H,2,11-12H2,1H3
InChIKeyCGRBDPWBKVCATJ-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.95
Rot. Bonds7

About 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (PubChem CID 21164336) has the molecular formula C19H17BrF3N3OS and a molecular weight of 472.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
PubChem CID21164336
Molecular FormulaC19H17BrF3N3OS
Molecular Weight472.33 g/mol
Exact Mass471.02
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESCCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3N3OS/c1-2-26-17(11-27-16-5-3-4-14(10-16)19(21,22)23)24-25-18(26)28-12-13-6-8-15(20)9-7-13/h3-10H,2,11-12H2,1H3
InChIKeyCGRBDPWBKVCATJ-UHFFFAOYSA-N
XLogP5.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164323
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 17304264
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21164403
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304249
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164391
4-ethyl-3-methylsulfonyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 1482831
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164385
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (CID 21164336) is 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The InChIKey is CGRBDPWBKVCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3OS/c1-2-26-17(11-27-16-5-3-4-14(10-16)19(21,22)23)24-25-18(26)28-12-13-6-8-15(20)9-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole has a molecular weight of 472.33 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is sourced from PubChem (CID 21164336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).