2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C8H8BrF3N4O — CID 64574823

IUPAC2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESO=C(CBr)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H8BrF3N4O/c9-3-6(17)15-1-2-16-5(4-15)13-14-7(16)8(10,11)12/h1-4H2
InChIKeyKTFMKSNDLFXVLI-UHFFFAOYSA-N
MW313.08 g/mol
LogP1.03
Rot. Bonds1

About 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 64574823) has the molecular formula C8H8BrF3N4O and a molecular weight of 313.08 g/mol. Its IUPAC name is 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID64574823
Molecular FormulaC8H8BrF3N4O
Molecular Weight313.08 g/mol
Exact Mass311.98
IUPAC Name2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESO=C(CBr)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H8BrF3N4O/c9-3-6(17)15-1-2-16-5(4-15)13-14-7(16)8(10,11)12/h1-4H2
InChIKeyKTFMKSNDLFXVLI-UHFFFAOYSA-N
XLogP1.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 64574823) is 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is O=C(CBr)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is KTFMKSNDLFXVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N4O/c9-3-6(17)15-1-2-16-5(4-15)13-14-7(16)8(10,11)12/h1-4H2.
What are the key properties of 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 313.08 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 64574823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).