2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H16BrF3N4O2S — CID 3417008

IUPAC2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2C(F)(F)F)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrF3N4O2S/c1-28-17(10-18(30)25-15-5-3-2-4-14(15)20(22,23)24)26-27-19(28)31-11-16(29)12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,25,30)
InChIKeyZLLFLBIRDCGWAL-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.75
Rot. Bonds7

About 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3417008) has the molecular formula C20H16BrF3N4O2S and a molecular weight of 513.34 g/mol. Its IUPAC name is 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3417008
Molecular FormulaC20H16BrF3N4O2S
Molecular Weight513.34 g/mol
Exact Mass512.01
IUPAC Name2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCn1c(CC(=O)Nc2ccccc2C(F)(F)F)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrF3N4O2S/c1-28-17(10-18(30)25-15-5-3-2-4-14(15)20(22,23)24)26-27-19(28)31-11-16(29)12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,25,30)
InChIKeyZLLFLBIRDCGWAL-UHFFFAOYSA-N
XLogP4.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3908897
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 4602172
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19724631
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1289140
N-(2-ethylphenyl)-2-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3646511
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
2-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495451
N-(2,4-dimethylphenyl)-2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 5233802
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911557
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
N-(2-ethylphenyl)-2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3892105

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3417008) is 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cn1c(CC(=O)Nc2ccccc2C(F)(F)F)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZLLFLBIRDCGWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O2S/c1-28-17(10-18(30)25-15-5-3-2-4-14(15)20(22,23)24)26-27-19(28)31-11-16(29)12-6-8-13(21)9-7-12/h2-9H,10-11H2,1H3,(H,25,30).
What are the key properties of 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 513.34 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).