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

C15H17F3N4O3 — CID 90541494

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H17F3N4O3/c1-10-5-3-4-6-11(10)25-9-12(23)19-7-8-22-14(24)21(2)13(20-22)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,19,23)
InChIKeyARXPPXQDTJQJQK-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.10
Rot. Bonds6

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

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide (PubChem CID 90541494) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
PubChem CID90541494
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H17F3N4O3/c1-10-5-3-4-6-11(10)25-9-12(23)19-7-8-22-14(24)21(2)13(20-22)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,19,23)
InChIKeyARXPPXQDTJQJQK-UHFFFAOYSA-N
XLogP1.10
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide (CID 90541494) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is ARXPPXQDTJQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-10-5-3-4-6-11(10)25-9-12(23)19-7-8-22-14(24)21(2)13(20-22)15(16,17)18/h3-6H,7-9H2,1-2H3,(H,19,23).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 358.32 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 90541494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).