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

C12H16F3N5O — CID 81133707

IUPAC[(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1CCCNC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)11-18-17-9-7-19(4-5-20(9)11)10(21)8-2-1-3-16-6-8/h8,16H,1-7H2/t8-/m0/s1
InChIKeyIHROSPPVKZNIKL-QMMMGPOBSA-N
MW303.29 g/mol
LogP0.64
Rot. Bonds1

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

[(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 81133707) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID81133707
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name[(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1CCCNC1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N5O/c13-12(14,15)11-18-17-9-7-19(4-5-20(9)11)10(21)8-2-1-3-16-6-8/h8,16H,1-7H2/t8-/m0/s1
InChIKeyIHROSPPVKZNIKL-QMMMGPOBSA-N
XLogP0.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 81133707) is [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C([C@H]1CCCNC1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is IHROSPPVKZNIKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N5O/c13-12(14,15)11-18-17-9-7-19(4-5-20(9)11)10(21)8-2-1-3-16-6-8/h8,16H,1-7H2/t8-/m0/s1.
What are the key properties of [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 303.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-piperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 81133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).