3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one

C15H16F3N3O — CID 67791754

IUPAC3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ncn[nH]1
InChIInChI=1S/C15H16F3N3O/c1-14(2,12(22)7-13-19-9-20-21-13)8-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyATYQKKWSFBZHOE-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.20
Rot. Bonds5

About 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one

3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 67791754) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID67791754
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ncn[nH]1
InChIInChI=1S/C15H16F3N3O/c1-14(2,12(22)7-13-19-9-20-21-13)8-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyATYQKKWSFBZHOE-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one (CID 67791754) is 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one is CC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is ATYQKKWSFBZHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-14(2,12(22)7-13-19-9-20-21-13)8-10-3-5-11(6-4-10)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one?
3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 311.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 67791754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).