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

C13H10F6N4O3 — CID 90542362

IUPAC2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H10F6N4O3/c1-22-10(12(14,15)16)21-23(11(22)25)6-9(24)20-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H,20,24)
InChIKeyKNAGXIRTKDQACZ-UHFFFAOYSA-N
MW384.24 g/mol
LogP2.14
Rot. Bonds4

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

2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90542362) has the molecular formula C13H10F6N4O3 and a molecular weight of 384.24 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID90542362
Molecular FormulaC13H10F6N4O3
Molecular Weight384.24 g/mol
Exact Mass384.07
IUPAC Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H10F6N4O3/c1-22-10(12(14,15)16)21-23(11(22)25)6-9(24)20-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H,20,24)
InChIKeyKNAGXIRTKDQACZ-UHFFFAOYSA-N
XLogP2.14
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(5-tert-butyltetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60548314
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2-methylphenyl)acetamide
CID 90542294
2-(4-chloro-5-methylpyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 19520566
N-(2,4-dimethylphenyl)-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
CID 90542299
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8698992
2-[6-oxo-3-(2,4,5-trimethylphenyl)pyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 41376766
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
CID 90542331
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
N-(4-ethoxyphenyl)-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide
CID 122268803
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 19520264

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 90542362) is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cn1c(C(F)(F)F)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KNAGXIRTKDQACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N4O3/c1-22-10(12(14,15)16)21-23(11(22)25)6-9(24)20-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H,20,24).
What are the key properties of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 384.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90542362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).