2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one

C11H20N4O — CID 86820475

IUPAC2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCNCC2)nn(C)c1=O
InChIInChI=1S/C11H20N4O/c1-8(2)15-10(13-14(3)11(15)16)9-4-6-12-7-5-9/h8-9,12H,4-7H2,1-3H3
InChIKeyQYXHEZNSQSQLRO-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.63
Rot. Bonds2

About 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one

2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 86820475) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID86820475
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCNCC2)nn(C)c1=O
InChIInChI=1S/C11H20N4O/c1-8(2)15-10(13-14(3)11(15)16)9-4-6-12-7-5-9/h8-9,12H,4-7H2,1-3H3
InChIKeyQYXHEZNSQSQLRO-UHFFFAOYSA-N
XLogP0.63
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one (CID 86820475) is 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCNCC2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is QYXHEZNSQSQLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(2)15-10(13-14(3)11(15)16)9-4-6-12-7-5-9/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 224.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-4-yl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 86820475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).