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

C10H13F3N4O — CID 64575175

IUPAC4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one
SMILESCC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O/c1-7(18)2-3-16-4-5-17-8(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3
InChIKeyIQUPJKFVHJPSQK-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.09
Rot. Bonds3

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

4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one (PubChem CID 64575175) has the molecular formula C10H13F3N4O and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one
PubChem CID64575175
Molecular FormulaC10H13F3N4O
Molecular Weight262.23 g/mol
Exact Mass262.10
IUPAC Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one
SMILESCC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O/c1-7(18)2-3-16-4-5-17-8(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3
InChIKeyIQUPJKFVHJPSQK-UHFFFAOYSA-N
XLogP1.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one?
The IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one (CID 64575175) is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one.
What is the SMILES notation for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one?
The canonical SMILES for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one is CC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one?
The InChIKey is IQUPJKFVHJPSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O/c1-7(18)2-3-16-4-5-17-8(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3.
What are the key properties of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one?
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one has a molecular weight of 262.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-one is sourced from PubChem (CID 64575175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).