2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone

C11H8F3N3O — CID 83389068

IUPAC2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1c(C(=O)C(F)(F)F)nnc1-c1ccccc1
InChIInChI=1S/C11H8F3N3O/c1-17-9(7-5-3-2-4-6-7)15-16-10(17)8(18)11(12,13)14/h2-6H,1H3
InChIKeyGVAWWNWZIVKWKH-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.23
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone

2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 83389068) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
PubChem CID83389068
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1c(C(=O)C(F)(F)F)nnc1-c1ccccc1
InChIInChI=1S/C11H8F3N3O/c1-17-9(7-5-3-2-4-6-7)15-16-10(17)8(18)11(12,13)14/h2-6H,1H3
InChIKeyGVAWWNWZIVKWKH-UHFFFAOYSA-N
XLogP2.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone (CID 83389068) is 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone is Cn1c(C(=O)C(F)(F)F)nnc1-c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is GVAWWNWZIVKWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c1-17-9(7-5-3-2-4-6-7)15-16-10(17)8(18)11(12,13)14/h2-6H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone?
2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 255.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 83389068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).