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

C15H26N4O2 — CID 90541130

IUPAC5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C15H26N4O2/c1-5-7-13(20)18-9-6-8-12(10-18)14-16-17(4)15(21)19(14)11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyJDFOOZAIYHYWKC-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.67
Rot. Bonds4

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

5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541130) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541130
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1
InChIInChI=1S/C15H26N4O2/c1-5-7-13(20)18-9-6-8-12(10-18)14-16-17(4)15(21)19(14)11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyJDFOOZAIYHYWKC-UHFFFAOYSA-N
XLogP1.67
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541130) is 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CCCC(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1.
What is the InChIKey of 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is JDFOOZAIYHYWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-5-7-13(20)18-9-6-8-12(10-18)14-16-17(4)15(21)19(14)11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 294.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butanoylpiperidin-3-yl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).