1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone

C11H8F3N3O — CID 58370504

IUPAC1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-15-7-17(16-10)6-9(18)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyZFUVTGSSZFJKIA-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.18
Rot. Bonds3

About 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone

1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 58370504) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID58370504
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-15-7-17(16-10)6-9(18)8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyZFUVTGSSZFJKIA-UHFFFAOYSA-N
XLogP2.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone (CID 58370504) is 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone is O=C(Cn1cnc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is ZFUVTGSSZFJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)10-15-7-17(16-10)6-9(18)8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone?
1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 255.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 58370504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).