7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C12H16BrF3N4 — CID 65009377

IUPAC7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CC1(CBr)CCC1)C2
InChIInChI=1S/C12H16BrF3N4/c13-7-11(2-1-3-11)8-19-4-5-20-9(6-19)17-18-10(20)12(14,15)16/h1-8H2
InChIKeyNYPQOTZURJWYNG-UHFFFAOYSA-N
MW353.19 g/mol
LogP2.68
Rot. Bonds3

About 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 65009377) has the molecular formula C12H16BrF3N4 and a molecular weight of 353.19 g/mol. Its IUPAC name is 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID65009377
Molecular FormulaC12H16BrF3N4
Molecular Weight353.19 g/mol
Exact Mass352.05
IUPAC Name7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CC1(CBr)CCC1)C2
InChIInChI=1S/C12H16BrF3N4/c13-7-11(2-1-3-11)8-19-4-5-20-9(6-19)17-18-10(20)12(14,15)16/h1-8H2
InChIKeyNYPQOTZURJWYNG-UHFFFAOYSA-N
XLogP2.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 52.68
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 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 65009377) is 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(CC1(CBr)CCC1)C2.
What is the InChIKey of 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NYPQOTZURJWYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N4/c13-7-11(2-1-3-11)8-19-4-5-20-9(6-19)17-18-10(20)12(14,15)16/h1-8H2.
What are the key properties of 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 353.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(bromomethyl)cyclobutyl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 65009377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).