1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H14F3N3O — CID 55091902

IUPAC1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-9(2,3)4-5-16-6-7(14-15-16)8(17)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyDKJKGXQYLINYTC-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 55091902) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID55091902
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)CCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O/c1-9(2,3)4-5-16-6-7(14-15-16)8(17)10(11,12)13/h6H,4-5H2,1-3H3
InChIKeyDKJKGXQYLINYTC-UHFFFAOYSA-N
XLogP2.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 55091902) is 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone is CC(C)(C)CCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is DKJKGXQYLINYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-9(2,3)4-5-16-6-7(14-15-16)8(17)10(11,12)13/h6H,4-5H2,1-3H3.
What are the key properties of 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 249.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 55091902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).