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

C14H24N4O3 — CID 137125182

IUPAC3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCO[C@@H](C)C(=O)N1CCC[C@H](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)/t10-,11-/m0/s1
InChIKeyPLDKKOLCZTXTGY-QWRGUYRKSA-N
MW296.37 g/mol
LogP1.01
Rot. Bonds6

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

3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137125182) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137125182
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCCO[C@@H](C)C(=O)N1CCC[C@H](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)/t10-,11-/m0/s1
InChIKeyPLDKKOLCZTXTGY-QWRGUYRKSA-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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Related Compounds

3-[1-(2-Butoxypropanoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136541155
2-(3-methylbutoxy)-1-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 53602099
2-butoxy-1-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 56804924
2-butoxy-1-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 60294418
(2S)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 95621169
(2R)-2-butoxy-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 95621170
(2S)-2-butoxy-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 95621171
(2R)-2-butoxy-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 95621172
5-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137025305
5-{2-[rac-(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 137065796
3-[2-oxo-2-[(3R)-3-propoxypiperidin-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137086682
3-[2-oxo-2-[(3S)-3-propoxypiperidin-1-yl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137086683

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137125182) is 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is CCCCO[C@@H](C)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PLDKKOLCZTXTGY-QWRGUYRKSA-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)/t10-,11-/m0/s1.
What are the key properties of 3-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3S)-1-[(2S)-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-[(3S)-1-[(2S)-2-butoxypropanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137125182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).