3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H24N4O3 — CID 136541155

IUPAC3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCOC(C)C(=O)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H24N4O3/c1-3-4-8-21-10(2)13(19)18-7-5-6-11(9-18)12-15-14(20)17-16-12/h10-11H,3-9H2,1-2H3,(H2,15,16,17,20)
InChIKeyPLDKKOLCZTXTGY-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.01
Rot. Bonds6

About 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136541155) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136541155
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCOC(C)C(=O)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H24N4O3/c1-3-4-8-21-10(2)13(19)18-7-5-6-11(9-18)12-15-14(20)17-16-12/h10-11H,3-9H2,1-2H3,(H2,15,16,17,20)
InChIKeyPLDKKOLCZTXTGY-UHFFFAOYSA-N
XLogP1.01
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136541155) is 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCCCOC(C)C(=O)N1CCCC(c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PLDKKOLCZTXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-3-4-8-21-10(2)13(19)18-7-5-6-11(9-18)12-15-14(20)17-16-12/h10-11H,3-9H2,1-2H3,(H2,15,16,17,20).
What are the key properties of 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 296.37 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136541155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).