4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide

C13H13F3N4O — CID 154846284

IUPAC4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C13H13F3N4O/c1-7-3-5-9(6-4-7)11(21)17-8(2)10-18-12(20-19-10)13(14,15)16/h3-6,8H,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXSJCOGYATDJYQU-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.62
Rot. Bonds3

About 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide

4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide (PubChem CID 154846284) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
PubChem CID154846284
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C13H13F3N4O/c1-7-3-5-9(6-4-7)11(21)17-8(2)10-18-12(20-19-10)13(14,15)16/h3-6,8H,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyXSJCOGYATDJYQU-UHFFFAOYSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-2-oxo-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]imidazole-4-carboxamide
CID 154846283
2-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]-1H-indole-3-carboxamide
CID 136570956
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
3-cyclopentyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pyrrolidine-1-carboxamide
CID 138006460
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 103725771
4-methyl-N-(trifluoromethylsulfanyl)benzamide
CID 150038589

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide (CID 154846284) is 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide is Cc1ccc(C(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)cc1.
What is the InChIKey of 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide?
The InChIKey is XSJCOGYATDJYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-7-3-5-9(6-4-7)11(21)17-8(2)10-18-12(20-19-10)13(14,15)16/h3-6,8H,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide?
4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide has a molecular weight of 298.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 154846284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).