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

C15H17F3N4O3 — CID 90541447

IUPAC2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H17F3N4O3/c1-3-25-11-7-5-4-6-10(11)12(23)19-8-9-22-14(24)21(2)13(20-22)15(16,17)18/h4-7H,3,8-9H2,1-2H3,(H,19,23)
InChIKeyOWQCMCBUIQRECL-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.43
Rot. Bonds6

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

2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide (PubChem CID 90541447) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
PubChem CID90541447
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C15H17F3N4O3/c1-3-25-11-7-5-4-6-10(11)12(23)19-8-9-22-14(24)21(2)13(20-22)15(16,17)18/h4-7H,3,8-9H2,1-2H3,(H,19,23)
InChIKeyOWQCMCBUIQRECL-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The IUPAC name of 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide (CID 90541447) is 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide is CCOc1ccccc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
The InChIKey is OWQCMCBUIQRECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-3-25-11-7-5-4-6-10(11)12(23)19-8-9-22-14(24)21(2)13(20-22)15(16,17)18/h4-7H,3,8-9H2,1-2H3,(H,19,23).
What are the key properties of 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide?
2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide has a molecular weight of 358.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90541447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).