3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one

C12H18N4O2 — CID 56802708

IUPAC3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCCCC1Cn1cncn1
InChIInChI=1S/C12H18N4O2/c17-12-11(4-6-18-12)16-5-2-1-3-10(16)7-15-9-13-8-14-15/h8-11H,1-7H2
InChIKeyKXYLUQWUDOSGHZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.45
Rot. Bonds3

About 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one

3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one (PubChem CID 56802708) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one
PubChem CID56802708
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one
SMILESO=C1OCCC1N1CCCCC1Cn1cncn1
InChIInChI=1S/C12H18N4O2/c17-12-11(4-6-18-12)16-5-2-1-3-10(16)7-15-9-13-8-14-15/h8-11H,1-7H2
InChIKeyKXYLUQWUDOSGHZ-UHFFFAOYSA-N
XLogP0.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]oxolan-2-one
CID 95318994
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
1-[3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propyl]pyrrolidin-2-one
CID 56780658
3-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 95609927
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
N-(2-acetamidoethyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95978835
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56781108
2-methyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95291938
N-(furan-2-ylmethyl)-N-methyl-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 56802926
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
(2S)-1-morpholin-4-yl-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129461226
3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propane-1-sulfonamide
CID 95610028

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one?
The IUPAC name of 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one (CID 56802708) is 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one.
What is the SMILES notation for 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one?
The canonical SMILES for 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one is O=C1OCCC1N1CCCCC1Cn1cncn1.
What is the InChIKey of 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one?
The InChIKey is KXYLUQWUDOSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c17-12-11(4-6-18-12)16-5-2-1-3-10(16)7-15-9-13-8-14-15/h8-11H,1-7H2.
What are the key properties of 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one?
3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one has a molecular weight of 250.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]oxolan-2-one is sourced from PubChem (CID 56802708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).