2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide

C13H13F3N4O2 — CID 90542294

IUPAC2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C13H13F3N4O2/c1-8-5-3-4-6-9(8)17-10(21)7-20-12(22)19(2)11(18-20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyLZWKRVAWLUONGE-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.55
Rot. Bonds3

About 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide

2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 90542294) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID90542294
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C13H13F3N4O2/c1-8-5-3-4-6-9(8)17-10(21)7-20-12(22)19(2)11(18-20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,21)
InChIKeyLZWKRVAWLUONGE-UHFFFAOYSA-N
XLogP1.55
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 90542299
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90542359
N-(2,5-dimethoxyphenyl)-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 90542351
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90542362
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
CID 90542331
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
2-(3-methylindazol-1-yl)-N-(2-methylphenyl)acetamide
CID 20886113
2-(7-ethyl-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2-methylphenyl)acetamide
CID 122172291
2-[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methylphenyl)acetamide
CID 43647377
N-[2-(trifluoromethyl)phenyl]-2-(5,7,8-trimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 71802545
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759
N-(2-methylphenyl)-2-(2-oxo-3-propylimidazol-1-yl)acetamide
CID 116624762

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide (CID 90542294) is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is LZWKRVAWLUONGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-8-5-3-4-6-9(8)17-10(21)7-20-12(22)19(2)11(18-20)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,21).
What are the key properties of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide?
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 314.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 90542294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).