2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H17F4N5O2S — CID 2612713

IUPAC2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C20H17F4N5O2S/c1-29(10-16(30)25-15-9-5-3-7-13(15)20(22,23)24)17(31)11-32-19-26-18(27-28-19)12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyUNQLWKGWZJUREV-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.82
Rot. Bonds7

About 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2612713) has the molecular formula C20H17F4N5O2S and a molecular weight of 467.45 g/mol. Its IUPAC name is 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2612713
Molecular FormulaC20H17F4N5O2S
Molecular Weight467.45 g/mol
Exact Mass467.10
IUPAC Name2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C20H17F4N5O2S/c1-29(10-16(30)25-15-9-5-3-7-13(15)20(22,23)24)17(31)11-32-19-26-18(27-28-19)12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyUNQLWKGWZJUREV-UHFFFAOYSA-N
XLogP3.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30520316
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 31904271
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4274700
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
N-(3-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398766
N-cyclohexyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7398913
N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649733
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7398382
N-ethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7770871

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2612713) is 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UNQLWKGWZJUREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2S/c1-29(10-16(30)25-15-9-5-3-7-13(15)20(22,23)24)17(31)11-32-19-26-18(27-28-19)12-6-2-4-8-14(12)21/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 467.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).