2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide

C13H13F3N4O2 — CID 126842180

IUPAC2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(NCc1cn(CCOc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)12(21)17-8-10-9-20(19-18-10)6-7-22-11-4-2-1-3-5-11/h1-5,9H,6-8H2,(H,17,21)
InChIKeyMCYYUTVAICYXIO-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.54
Rot. Bonds6

About 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide

2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide (PubChem CID 126842180) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
PubChem CID126842180
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
SMILESO=C(NCc1cn(CCOc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)12(21)17-8-10-9-20(19-18-10)6-7-22-11-4-2-1-3-5-11/h1-5,9H,6-8H2,(H,17,21)
InChIKeyMCYYUTVAICYXIO-UHFFFAOYSA-N
XLogP1.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]ethanesulfonamide
CID 131961836
2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
CID 114778611
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
N-[[1-(3-phenoxypropyl)triazol-4-yl]methyl]propan-1-amine
CID 66192386
[1-[2-(2-phenoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 62455620
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
2-amino-N-[[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]methyl]acetamide
CID 114778434
2-amino-N-[[1-(2-pyridin-2-ylethyl)triazol-4-yl]methyl]acetamide
CID 114778652
2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide
CID 127266659
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
N-benzyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055260

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide (CID 126842180) is 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide is O=C(NCc1cn(CCOc2ccccc2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
The InChIKey is MCYYUTVAICYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)12(21)17-8-10-9-20(19-18-10)6-7-22-11-4-2-1-3-5-11/h1-5,9H,6-8H2,(H,17,21).
What are the key properties of 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide has a molecular weight of 314.27 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 126842180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).