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

C6H5F3N4O — CID 68520577

IUPAC3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1NCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C6H5F3N4O/c7-6(8,9)5-12-11-3-4(14)10-1-2-13(3)5/h1-2H2,(H,10,14)
InChIKeyRJNNTMBQPSTNQP-UHFFFAOYSA-N
MW206.13 g/mol
LogP0.04
Rot. Bonds

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

3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 68520577) has the molecular formula C6H5F3N4O and a molecular weight of 206.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID68520577
Molecular FormulaC6H5F3N4O
Molecular Weight206.13 g/mol
Exact Mass206.04
IUPAC Name3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1NCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C6H5F3N4O/c7-6(8,9)5-12-11-3-4(14)10-1-2-13(3)5/h1-2H2,(H,10,14)
InChIKeyRJNNTMBQPSTNQP-UHFFFAOYSA-N
XLogP0.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.13
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 68520577) is 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C1NCCn2c1nnc2C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is RJNNTMBQPSTNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4O/c7-6(8,9)5-12-11-3-4(14)10-1-2-13(3)5/h1-2H2,(H,10,14).
What are the key properties of 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 206.13 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 68520577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).