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

C11H16BrF3N4 — CID 64998225

IUPAC7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(CBr)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16BrF3N4/c1-10(2,6-12)7-18-3-4-19-8(5-18)16-17-9(19)11(13,14)15/h3-7H2,1-2H3
InChIKeyIVZDYSMDAQBPLP-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.53
Rot. Bonds3

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

7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64998225) has the molecular formula C11H16BrF3N4 and a molecular weight of 341.18 g/mol. Its IUPAC name is 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64998225
Molecular FormulaC11H16BrF3N4
Molecular Weight341.18 g/mol
Exact Mass340.05
IUPAC Name7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(CBr)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16BrF3N4/c1-10(2,6-12)7-18-3-4-19-8(5-18)16-17-9(19)11(13,14)15/h3-7H2,1-2H3
InChIKeyIVZDYSMDAQBPLP-UHFFFAOYSA-N
XLogP2.53
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.53
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-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64998225) is 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(CBr)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is IVZDYSMDAQBPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N4/c1-10(2,6-12)7-18-3-4-19-8(5-18)16-17-9(19)11(13,14)15/h3-7H2,1-2H3.
What are the key properties of 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 341.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromo-2,2-dimethylpropyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).