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

C6H9BF3N4- — CID 156842626

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)CN1CCn2ncnc2C1
InChIInChI=1S/C6H9BF3N4/c8-7(9,10)4-13-1-2-14-6(3-13)11-5-12-14/h5H,1-4H2/q-1
InChIKeyQRSIEPZFCQXMRM-UHFFFAOYSA-N
MW204.97 g/mol
LogP0.48
Rot. Bonds2

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

6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide (PubChem CID 156842626) has the molecular formula C6H9BF3N4- and a molecular weight of 204.97 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide
PubChem CID156842626
Molecular FormulaC6H9BF3N4-
Molecular Weight204.97 g/mol
Exact Mass205.09
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)CN1CCn2ncnc2C1
InChIInChI=1S/C6H9BF3N4/c8-7(9,10)4-13-1-2-14-6(3-13)11-5-12-14/h5H,1-4H2/q-1
InChIKeyQRSIEPZFCQXMRM-UHFFFAOYSA-N
XLogP0.48
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.97
LogP ≤ 50.48
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(trifluoro)boranuide?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide (CID 156842626) is 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide is F[B-](F)(F)CN1CCn2ncnc2C1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide?
The InChIKey is QRSIEPZFCQXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BF3N4/c8-7(9,10)4-13-1-2-14-6(3-13)11-5-12-14/h5H,1-4H2/q-1.
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide?
6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl(trifluoro)boranuide has a molecular weight of 204.97 g/mol, XLogP of 0.48, 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(trifluoro)boranuide is sourced from PubChem (CID 156842626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).