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

C11H10BrF3N6 — CID 107084074

IUPAC7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(c1ncc(CBr)cn1)C2
InChIInChI=1S/C11H10BrF3N6/c12-3-7-4-16-10(17-5-7)20-1-2-21-8(6-20)18-19-9(21)11(13,14)15/h4-5H,1-3,6H2
InChIKeyDRSDYCAJTXQUCU-UHFFFAOYSA-N
MW363.14 g/mol
LogP2.00
Rot. Bonds2

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

7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 107084074) has the molecular formula C11H10BrF3N6 and a molecular weight of 363.14 g/mol. Its IUPAC name is 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID107084074
Molecular FormulaC11H10BrF3N6
Molecular Weight363.14 g/mol
Exact Mass362.01
IUPAC Name7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(c1ncc(CBr)cn1)C2
InChIInChI=1S/C11H10BrF3N6/c12-3-7-4-16-10(17-5-7)20-1-2-21-8(6-20)18-19-9(21)11(13,14)15/h4-5H,1-3,6H2
InChIKeyDRSDYCAJTXQUCU-UHFFFAOYSA-N
XLogP2.00
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 107084074) is 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(c1ncc(CBr)cn1)C2.
What is the InChIKey of 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is DRSDYCAJTXQUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N6/c12-3-7-4-16-10(17-5-7)20-1-2-21-8(6-20)18-19-9(21)11(13,14)15/h4-5H,1-3,6H2.
What are the key properties of 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 363.14 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(bromomethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 107084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).