N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H19F3N4O3S — CID 17304223

IUPACN-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C(F)(F)F)c3)n2C)cc1
InChIInChI=1S/C21H19F3N4O3S/c1-13(29)14-6-8-16(9-7-14)25-19(30)12-32-20-27-26-18(28(20)2)11-31-17-5-3-4-15(10-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,30)
InChIKeyVPGATEJDZRGAHN-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.35
Rot. Bonds8

About N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17304223) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17304223
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC NameN-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C(F)(F)F)c3)n2C)cc1
InChIInChI=1S/C21H19F3N4O3S/c1-13(29)14-6-8-16(9-7-14)25-19(30)12-32-20-27-26-18(28(20)2)11-31-17-5-3-4-15(10-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,30)
InChIKeyVPGATEJDZRGAHN-UHFFFAOYSA-N
XLogP4.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21164268
N-(4-chlorophenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164269
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164310
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1294749
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164486
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21164389
dimethyl 5-[[2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21164518
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304256
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164502
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126339069

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17304223) is N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C(F)(F)F)c3)n2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VPGATEJDZRGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-13(29)14-6-8-16(9-7-14)25-19(30)12-32-20-27-26-18(28(20)2)11-31-17-5-3-4-15(10-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,30).
What are the key properties of N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17304223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).