2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C8H11F3N4O — CID 66272131

IUPAC2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)1-3-15-7(16)14-4-2-12-5-6(14)13-15/h12H,1-5H2
InChIKeyJNCXYBYQDQCTDL-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.10
Rot. Bonds2

About 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272131) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272131
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)1-3-15-7(16)14-4-2-12-5-6(14)13-15/h12H,1-5H2
InChIKeyJNCXYBYQDQCTDL-UHFFFAOYSA-N
XLogP0.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272131) is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCC(F)(F)F)nc2n1CCNC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JNCXYBYQDQCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)1-3-15-7(16)14-4-2-12-5-6(14)13-15/h12H,1-5H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 236.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).