2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide

C8H9F3N4O2 — CID 55132395

IUPAC2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O2/c1-2-5(7(12)17)15-3-4(13-14-15)6(16)8(9,10)11/h3,5H,2H2,1H3,(H2,12,17)
InChIKeyOGADELOWTJIQGB-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.46
Rot. Bonds4

About 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide

2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide (PubChem CID 55132395) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide
PubChem CID55132395
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O2/c1-2-5(7(12)17)15-3-4(13-14-15)6(16)8(9,10)11/h3,5H,2H2,1H3,(H2,12,17)
InChIKeyOGADELOWTJIQGB-UHFFFAOYSA-N
XLogP0.46
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide (CID 55132395) is 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide is CCC(C(N)=O)n1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide?
The InChIKey is OGADELOWTJIQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-2-5(7(12)17)15-3-4(13-14-15)6(16)8(9,10)11/h3,5H,2H2,1H3,(H2,12,17).
What are the key properties of 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide?
2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide has a molecular weight of 250.18 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]butanamide is sourced from PubChem (CID 55132395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).