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

C14H22N4O2 — CID 131929905

IUPAC2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCOC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H22N4O2/c19-13(8-11-2-1-7-20-9-11)18-5-3-12(4-6-18)14-15-10-16-17-14/h10-12H,1-9H2,(H,15,16,17)
InChIKeyGNVRCHNGRSPTPC-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.33
Rot. Bonds3

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

2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 131929905) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID131929905
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCOC1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H22N4O2/c19-13(8-11-2-1-7-20-9-11)18-5-3-12(4-6-18)14-15-10-16-17-14/h10-12H,1-9H2,(H,15,16,17)
InChIKeyGNVRCHNGRSPTPC-UHFFFAOYSA-N
XLogP1.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 131929905) is 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(CC1CCCOC1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is GNVRCHNGRSPTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c19-13(8-11-2-1-7-20-9-11)18-5-3-12(4-6-18)14-15-10-16-17-14/h10-12H,1-9H2,(H,15,16,17).
What are the key properties of 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 278.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 131929905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).