4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C14H22N4O3 — CID 136565082

IUPAC4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)C1(C(=O)N2CCC(n3cn[nH]c3=O)CC2)COC1
InChIInChI=1S/C14H22N4O3/c1-10(2)14(7-21-8-14)12(19)17-5-3-11(4-6-17)18-9-15-16-13(18)20/h9-11H,3-8H2,1-2H3,(H,16,20)
InChIKeyBRQMWGJCIBMKAE-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.41
Rot. Bonds3

About 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 136565082) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID136565082
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCC(C)C1(C(=O)N2CCC(n3cn[nH]c3=O)CC2)COC1
InChIInChI=1S/C14H22N4O3/c1-10(2)14(7-21-8-14)12(19)17-5-3-11(4-6-17)18-9-15-16-13(18)20/h9-11H,3-8H2,1-2H3,(H,16,20)
InChIKeyBRQMWGJCIBMKAE-UHFFFAOYSA-N
XLogP0.41
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 136565082) is 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is CC(C)C1(C(=O)N2CCC(n3cn[nH]c3=O)CC2)COC1.
What is the InChIKey of 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is BRQMWGJCIBMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)14(7-21-8-14)12(19)17-5-3-11(4-6-17)18-9-15-16-13(18)20/h9-11H,3-8H2,1-2H3,(H,16,20).
What are the key properties of 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 294.35 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-propan-2-yloxetane-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 136565082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).