5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C13H22N4O2 — CID 90541129

IUPAC5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C13H22N4O2/c1-9(2)17-12(14-15(4)13(17)19)11-6-5-7-16(8-11)10(3)18/h9,11H,5-8H2,1-4H3
InChIKeyWCJQBPQJVSLARI-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.89
Rot. Bonds2

About 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541129) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541129
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C13H22N4O2/c1-9(2)17-12(14-15(4)13(17)19)11-6-5-7-16(8-11)10(3)18/h9,11H,5-8H2,1-4H3
InChIKeyWCJQBPQJVSLARI-UHFFFAOYSA-N
XLogP0.89
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541129) is 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is WCJQBPQJVSLARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)17-12(14-15(4)13(17)19)11-6-5-7-16(8-11)10(3)18/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 266.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).