ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate

C11H16N4O3 — CID 593545

IUPACethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c1-2-18-11(17)8-3-5-15(6-4-8)10(16)9-12-7-13-14-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyKHBMJZZUSLMAPP-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.22
Rot. Bonds3

About ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate

ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate (PubChem CID 593545) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
PubChem CID593545
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Nameethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C11H16N4O3/c1-2-18-11(17)8-3-5-15(6-4-8)10(16)9-12-7-13-14-9/h7-8H,2-6H2,1H3,(H,12,13,14)
InChIKeyKHBMJZZUSLMAPP-UHFFFAOYSA-N
XLogP0.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate (CID 593545) is ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is KHBMJZZUSLMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-18-11(17)8-3-5-15(6-4-8)10(16)9-12-7-13-14-9/h7-8H,2-6H2,1H3,(H,12,13,14).
What are the key properties of ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 593545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).