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

C9H13F3N4O — CID 115519652

IUPAC2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)2-1-4-16-8(17)15-5-3-13-6-7(15)14-16/h13H,1-6H2
InChIKeyDWBPDRKGSLFZLP-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.49
Rot. Bonds3

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

2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 115519652) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID115519652
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCC(F)(F)F)nc2n1CCNC2
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)2-1-4-16-8(17)15-5-3-13-6-7(15)14-16/h13H,1-6H2
InChIKeyDWBPDRKGSLFZLP-UHFFFAOYSA-N
XLogP0.49
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 115519652) is 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCC(F)(F)F)nc2n1CCNC2.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is DWBPDRKGSLFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)2-1-4-16-8(17)15-5-3-13-6-7(15)14-16/h13H,1-6H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 250.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 115519652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).