6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane

C6H9BF2N4 — CID 140833453

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane
SMILESFB(F)CN1CCn2ncnc2C1
InChIInChI=1S/C6H9BF2N4/c8-7(9)4-12-1-2-13-6(3-12)10-5-11-13/h5H,1-4H2
InChIKeyWXOUWJSBQIPPEF-UHFFFAOYSA-N
MW185.97 g/mol
LogP0.06
Rot. Bonds2

About 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane

6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane (PubChem CID 140833453) has the molecular formula C6H9BF2N4 and a molecular weight of 185.97 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane
PubChem CID140833453
Molecular FormulaC6H9BF2N4
Molecular Weight185.97 g/mol
Exact Mass186.09
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane
SMILESFB(F)CN1CCn2ncnc2C1
InChIInChI=1S/C6H9BF2N4/c8-7(9)4-12-1-2-13-6(3-12)10-5-11-13/h5H,1-4H2
InChIKeyWXOUWJSBQIPPEF-UHFFFAOYSA-N
XLogP0.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.97
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane (CID 140833453) is 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane is FB(F)CN1CCn2ncnc2C1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane?
The InChIKey is WXOUWJSBQIPPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BF2N4/c8-7(9)4-12-1-2-13-6(3-12)10-5-11-13/h5H,1-4H2.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane?
6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane has a molecular weight of 185.97 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(difluoro)borane is sourced from PubChem (CID 140833453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).