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

C20H27N5O — CID 92625292

IUPAC1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](c2nnc3n2CCN(CCc2ccccc2)C3)C1
InChIInChI=1S/C20H27N5O/c1-16(26)24-10-5-8-18(14-24)20-22-21-19-15-23(12-13-25(19)20)11-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1
InChIKeyHUMBEVCHUUJGLO-SFHVURJKSA-N
MW353.47 g/mol
LogP2.06
Rot. Bonds4

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

1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (PubChem CID 92625292) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
PubChem CID92625292
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](c2nnc3n2CCN(CCc2ccccc2)C3)C1
InChIInChI=1S/C20H27N5O/c1-16(26)24-10-5-8-18(14-24)20-22-21-19-15-23(12-13-25(19)20)11-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1
InChIKeyHUMBEVCHUUJGLO-SFHVURJKSA-N
XLogP2.06
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (CID 92625292) is 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](c2nnc3n2CCN(CCc2ccccc2)C3)C1.
What is the InChIKey of 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is HUMBEVCHUUJGLO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O/c1-16(26)24-10-5-8-18(14-24)20-22-21-19-15-23(12-13-25(19)20)11-9-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[7-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92625292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).