5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate

C7H8F3N4O2+ — CID 91386661

IUPAC5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate
SMILESO=C(On1nc[n+]2c1CNCC2)C(F)(F)F
InChIInChI=1S/C7H8F3N4O2/c8-7(9,10)6(15)16-14-5-3-11-1-2-13(5)4-12-14/h4,11H,1-3H2/q+1
InChIKeyGIZNHXDHUBNAIH-UHFFFAOYSA-N
MW237.16 g/mol
LogP-1.21
Rot. Bonds1

About 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate

5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate (PubChem CID 91386661) has the molecular formula C7H8F3N4O2+ and a molecular weight of 237.16 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate
PubChem CID91386661
Molecular FormulaC7H8F3N4O2+
Molecular Weight237.16 g/mol
Exact Mass237.06
IUPAC Name5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate
SMILESO=C(On1nc[n+]2c1CNCC2)C(F)(F)F
InChIInChI=1S/C7H8F3N4O2/c8-7(9,10)6(15)16-14-5-3-11-1-2-13(5)4-12-14/h4,11H,1-3H2/q+1
InChIKeyGIZNHXDHUBNAIH-UHFFFAOYSA-N
XLogP-1.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate (CID 91386661) is 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate is O=C(On1nc[n+]2c1CNCC2)C(F)(F)F.
What is the InChIKey of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate?
The InChIKey is GIZNHXDHUBNAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N4O2/c8-7(9,10)6(15)16-14-5-3-11-1-2-13(5)4-12-14/h4,11H,1-3H2/q+1.
What are the key properties of 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate?
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate has a molecular weight of 237.16 g/mol, XLogP of -1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).