1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

C13H15ClN6O2 — CID 121018056

IUPAC1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C13H15ClN6O2/c14-10-4-16-13(17-5-10)22-11-2-1-3-19(6-11)12(21)7-20-9-15-8-18-20/h4-5,8-9,11H,1-3,6-7H2
InChIKeyWRIDORADFKFDGD-UHFFFAOYSA-N
MW322.76 g/mol
LogP0.79
Rot. Bonds4

About 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 121018056) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID121018056
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C13H15ClN6O2/c14-10-4-16-13(17-5-10)22-11-2-1-3-19(6-11)12(21)7-20-9-15-8-18-20/h4-5,8-9,11H,1-3,6-7H2
InChIKeyWRIDORADFKFDGD-UHFFFAOYSA-N
XLogP0.79
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 121018056) is 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is WRIDORADFKFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c14-10-4-16-13(17-5-10)22-11-2-1-3-19(6-11)12(21)7-20-9-15-8-18-20/h4-5,8-9,11H,1-3,6-7H2.
What are the key properties of 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 322.76 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 121018056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).