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

C10H14BrF3N4 — CID 64580179

IUPAC7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CCCCBr)C2
InChIInChI=1S/C10H14BrF3N4/c11-3-1-2-4-17-5-6-18-8(7-17)15-16-9(18)10(12,13)14/h1-7H2
InChIKeyVDVSYNFHGAZMCD-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.29
Rot. Bonds4

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

7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64580179) has the molecular formula C10H14BrF3N4 and a molecular weight of 327.15 g/mol. Its IUPAC name is 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64580179
Molecular FormulaC10H14BrF3N4
Molecular Weight327.15 g/mol
Exact Mass326.04
IUPAC Name7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)c1nnc2n1CCN(CCCCBr)C2
InChIInChI=1S/C10H14BrF3N4/c11-3-1-2-4-17-5-6-18-8(7-17)15-16-9(18)10(12,13)14/h1-7H2
InChIKeyVDVSYNFHGAZMCD-UHFFFAOYSA-N
XLogP2.29
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64580179) is 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)c1nnc2n1CCN(CCCCBr)C2.
What is the InChIKey of 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is VDVSYNFHGAZMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF3N4/c11-3-1-2-4-17-5-6-18-8(7-17)15-16-9(18)10(12,13)14/h1-7H2.
What are the key properties of 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 327.15 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64580179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).