N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide

C14H15F3N4O3 — CID 136664838

IUPACN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
SMILESO=C(COC(c1ccccc1)C(F)(F)F)NCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)12(9-4-2-1-3-5-9)24-8-11(22)18-7-6-10-19-13(23)21-20-10/h1-5,12H,6-8H2,(H,18,22)(H2,19,20,21,23)
InChIKeyBJPBJDGLULMCHV-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.08
Rot. Bonds7

About N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide

N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide (PubChem CID 136664838) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide.

Molecular Properties

Compound NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
PubChem CID136664838
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
SMILESO=C(COC(c1ccccc1)C(F)(F)F)NCCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)12(9-4-2-1-3-5-9)24-8-11(22)18-7-6-10-19-13(23)21-20-10/h1-5,12H,6-8H2,(H,18,22)(H2,19,20,21,23)
InChIKeyBJPBJDGLULMCHV-UHFFFAOYSA-N
XLogP1.08
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155949549
2-(furan-2-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 154858356
2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
CID 137025275
(2S)-2-(2-chlorophenyl)-2-hydroxy-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136890763
(2S)-2-methoxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 136728323
(2R)-2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136804341
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136829812
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86991053
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
N-(2-aminoethyl)-2-(1-phenylethoxy)acetamide
CID 61208870
3-(dibenzylamino)-2-fluoro-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 136556120
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 75485072

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide?
The IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide (CID 136664838) is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide.
What is the SMILES notation for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide?
The canonical SMILES for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide is O=C(COC(c1ccccc1)C(F)(F)F)NCCc1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide?
The InChIKey is BJPBJDGLULMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c15-14(16,17)12(9-4-2-1-3-5-9)24-8-11(22)18-7-6-10-19-13(23)21-20-10/h1-5,12H,6-8H2,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide?
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide has a molecular weight of 344.29 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide is sourced from PubChem (CID 136664838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).