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

C13H21N5O2 — CID 125157595

IUPAC2-[(3S)-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-/m0/s1
InChIKeyHUXRXUKSQUOKAR-NSHDSACASA-N
MW279.34 g/mol
LogP0.27
Rot. Bonds3

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

2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (PubChem CID 125157595) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
PubChem CID125157595
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name2-[(3S)-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-/m0/s1
InChIKeyHUXRXUKSQUOKAR-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (CID 125157595) is 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-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-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is HUXRXUKSQUOKAR-NSHDSACASA-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-/m0/s1.
What are the key properties of 2-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
2-[(3S)-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-[(3S)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 125157595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).