ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate

C17H20N4O3 — CID 46524573

IUPACethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(23)14-4-3-9-20(10-14)16(22)13-5-7-15(8-6-13)21-12-18-11-19-21/h5-8,11-12,14H,2-4,9-10H2,1H3
InChIKeyOGFKTPIZRLUTIP-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.68
Rot. Bonds4

About ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 46524573) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
PubChem CID46524573
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Nameethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1
InChIInChI=1S/C17H20N4O3/c1-2-24-17(23)14-4-3-9-20(10-14)16(22)13-5-7-15(8-6-13)21-12-18-11-19-21/h5-8,11-12,14H,2-4,9-10H2,1H3
InChIKeyOGFKTPIZRLUTIP-UHFFFAOYSA-N
XLogP1.68
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124690862
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124692087
ethyl (3R)-1-[4-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-3-carboxylate
CID 7685705
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43409437
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate (CID 46524573) is ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1.
What is the InChIKey of ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is OGFKTPIZRLUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-24-17(23)14-4-3-9-20(10-14)16(22)13-5-7-15(8-6-13)21-12-18-11-19-21/h5-8,11-12,14H,2-4,9-10H2,1H3.
What are the key properties of ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46524573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).