N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide

C8H9F3N4O2 — CID 55092610

IUPACN-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O2/c1-5(16)12-2-3-15-4-6(13-14-15)7(17)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)
InChIKeyVPHOBOUNNVIOPS-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.16
Rot. Bonds4

About N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide

N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide (PubChem CID 55092610) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide
PubChem CID55092610
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC NameN-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C8H9F3N4O2/c1-5(16)12-2-3-15-4-6(13-14-15)7(17)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)
InChIKeyVPHOBOUNNVIOPS-UHFFFAOYSA-N
XLogP0.16
TPSA76.88 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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide (CID 55092610) is N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide is CC(=O)NCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide?
The InChIKey is VPHOBOUNNVIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-5(16)12-2-3-15-4-6(13-14-15)7(17)8(9,10)11/h4H,2-3H2,1H3,(H,12,16).
What are the key properties of N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide?
N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide has a molecular weight of 250.18 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 55092610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).