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

C11H16F3N5O — CID 64576940

IUPAC2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCCC(CN)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O/c1-2-7(5-15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyQJTISFNNRZKQKE-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.62
Rot. Bonds3

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

2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 64576940) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID64576940
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCCC(CN)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5O/c1-2-7(5-15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyQJTISFNNRZKQKE-UHFFFAOYSA-N
XLogP0.62
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 64576940) is 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CCC(CN)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is QJTISFNNRZKQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c1-2-7(5-15)9(20)18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 291.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 64576940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).