4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

C11H20N4O — CID 81482024

IUPAC4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(C2CCCCN2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-11(2,3)15-9(13-14-10(15)16)8-6-4-5-7-12-8/h8,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyOKKZIOBWQZLJMX-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.14
Rot. Bonds1

About 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one

4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81482024) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81482024
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)n1c(C2CCCCN2)n[nH]c1=O
InChIInChI=1S/C11H20N4O/c1-11(2,3)15-9(13-14-10(15)16)8-6-4-5-7-12-8/h8,12H,4-7H2,1-3H3,(H,14,16)
InChIKeyOKKZIOBWQZLJMX-UHFFFAOYSA-N
XLogP1.14
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one (CID 81482024) is 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is CC(C)(C)n1c(C2CCCCN2)n[nH]c1=O.
What is the InChIKey of 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is OKKZIOBWQZLJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-11(2,3)15-9(13-14-10(15)16)8-6-4-5-7-12-8/h8,12H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 224.31 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81482024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).