2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone

C13H21N5O2 — CID 125157593

IUPAC2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1CCCOC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O2/c19-12(8-11-2-1-7-20-9-11)17-3-5-18(6-4-17)13-14-10-15-16-13/h10-11H,1-9H2,(H,14,15,16)/t11-/m1/s1
InChIKeyHUXRXUKSQUOKAR-LLVKDONJSA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds3

About 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone

2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (PubChem CID 125157593) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
PubChem CID125157593
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1CCCOC1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C13H21N5O2/c19-12(8-11-2-1-7-20-9-11)17-3-5-18(6-4-17)13-14-10-15-16-13/h10-11H,1-9H2,(H,14,15,16)/t11-/m1/s1
InChIKeyHUXRXUKSQUOKAR-LLVKDONJSA-N
XLogP0.27
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(tetrahydro-2H-pyran-3-ylacetyl)-4-(1H-1,2,4-triazol-3-yl)piperazine
CID 118769011
1-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]carbonyl}-4-(1H-1,2,4-triazol-3-yl)piperazine
CID 118793004
1-[3-(1-methylpiperidin-4-yl)propanoyl]-4-(1H-1,2,4-triazol-3-yl)piperazine
CID 118794592
2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157595
[(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 125173133
[(3R)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 125173144
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 129619266
2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 129619267
1-(tetrahydro-2H-pyran-3-ylacetyl)-4-(4H-1,2,4-triazol-3-yl)piperidine
CID 131929905
[(1R,2S)-2-(oxan-4-yl)cyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 167893604

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (CID 125157593) is 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is O=C(C[C@H]1CCCOC1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is HUXRXUKSQUOKAR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-12(8-11-2-1-7-20-9-11)17-3-5-18(6-4-17)13-14-10-15-16-13/h10-11H,1-9H2,(H,14,15,16)/t11-/m1/s1.
What are the key properties of 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone has a molecular weight of 279.34 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 125157593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).