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

C20H19F3N4O2 — CID 58011683

IUPAC2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C20H19F3N4O2/c1-13-6-8-15(9-7-13)18-25-27(19(29)26(18)2)12-17(28)24-11-14-4-3-5-16(10-14)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyXHTZESHDOOZZCQ-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.89
Rot. Bonds5

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

2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58011683) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58011683
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1
InChIInChI=1S/C20H19F3N4O2/c1-13-6-8-15(9-7-13)18-25-27(19(29)26(18)2)12-17(28)24-11-14-4-3-5-16(10-14)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28)
InChIKeyXHTZESHDOOZZCQ-UHFFFAOYSA-N
XLogP2.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68862724
2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011770
N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]propanamide
CID 121078806
2-[3-methyl-1-(4-methylphenyl)-4-oxopyrazolo[4,5-c]pyridin-5-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 46396099
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515012
2-(4-chlorophenyl)-N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078786
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 58011683) is 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cc1ccc(-c2nn(CC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1.
What is the InChIKey of 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XHTZESHDOOZZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-13-6-8-15(9-7-13)18-25-27(19(29)26(18)2)12-17(28)24-11-14-4-3-5-16(10-14)20(21,22)23/h3-10H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 404.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58011683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).