ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate

C11H16N4O4 — CID 136832041

IUPACethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C11H16N4O4/c1-2-19-10(17)7-4-3-5-15(6-7)9(16)8-12-11(18)14-13-8/h7H,2-6H2,1H3,(H2,12,13,14,18)
InChIKeyRVAYOGKDCYAJBA-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.49
Rot. Bonds3

About ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate

ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate (PubChem CID 136832041) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
PubChem CID136832041
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Nameethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C11H16N4O4/c1-2-19-10(17)7-4-3-5-15(6-7)9(16)8-12-11(18)14-13-8/h7H,2-6H2,1H3,(H2,12,13,14,18)
InChIKeyRVAYOGKDCYAJBA-UHFFFAOYSA-N
XLogP-0.49
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 62081053
ethyl (3R)-1-(4-chloro-5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 96538156
ethyl (3S)-1-(2,4-dioxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylate
CID 115535610
ethyl (3R)-1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)piperidine-3-carboxylate
CID 115538799
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl 1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103803360
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143
ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 81338252
ethyl 1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylate
CID 51112478
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate (CID 136832041) is ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is RVAYOGKDCYAJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-2-19-10(17)7-4-3-5-15(6-7)9(16)8-12-11(18)14-13-8/h7H,2-6H2,1H3,(H2,12,13,14,18).
What are the key properties of ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate?
ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 268.27 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 136832041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).