ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate

C11H15BrN4O3 — CID 163295313

IUPACethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2n[nH]c(Br)n2)CC1
InChIInChI=1S/C11H15BrN4O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyPKGXGPQOVSRVBZ-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.98
Rot. Bonds3

About ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 163295313) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID163295313
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Nameethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2n[nH]c(Br)n2)CC1
InChIInChI=1S/C11H15BrN4O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H,13,14,15)
InChIKeyPKGXGPQOVSRVBZ-UHFFFAOYSA-N
XLogP0.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate (CID 163295313) is ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2n[nH]c(Br)n2)CC1.
What is the InChIKey of ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is PKGXGPQOVSRVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-2-19-10(18)7-3-5-16(6-4-7)9(17)8-13-11(12)15-14-8/h7H,2-6H2,1H3,(H,13,14,15).
What are the key properties of ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 331.17 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-1H-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163295313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).