1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone

C6H6F3N3O — CID 155973239

IUPAC1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-4(13)5-2-10-12(11-5)3-6(7,8)9/h2H,3H2,1H3
InChIKeyNZOYBUINYAZVLE-UHFFFAOYSA-N
MW193.13 g/mol
LogP1.04
Rot. Bonds2

About 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone

1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone (PubChem CID 155973239) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
PubChem CID155973239
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-4(13)5-2-10-12(11-5)3-6(7,8)9/h2H,3H2,1H3
InChIKeyNZOYBUINYAZVLE-UHFFFAOYSA-N
XLogP1.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-1,2,3-Triazol-4-yl)ethanone
CID 6419108
1-(2-methyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 90915337
1-(1-Hydroxytriazol-4-yl)ethanone
CID 5276267
2-chloro-1-(2-methyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 112756598
2-chloro-1-(2-ethyl-2H-1,2,3-triazol-4-yl)ethan-1-one
CID 121552354
2-Fluoro-1-(1-methyl-1H-1,2,3-triazol-5-yl)ethan-1-one
CID 137963961
1-(2H-Triazol-4-yl)ethanone;2,2,2-trifluoroacetic acid
CID 145915633
Ethanone, 2,2,2-trifluoro-1-(1H-1,2,3-triazol-5-yl)-
CID 62580719
1-(1-Hydroxy-1H-1,2,3-triazol-5-yl)ethanone
CID 10772986
Triazolyl vinyl ketone
CID 53799708
1-[2-[(2,2,3,3-Tetrafluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168387870
1-[2-[(2,2-Difluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168395519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone (CID 155973239) is 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone is CC(=O)c1cnn(CC(F)(F)F)n1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The InChIKey is NZOYBUINYAZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-4(13)5-2-10-12(11-5)3-6(7,8)9/h2H,3H2,1H3.
What are the key properties of 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone has a molecular weight of 193.13 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 155973239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).