ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate

C18H22N4O3 — CID 46532056

IUPACethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1
InChIInChI=1S/C18H22N4O3/c1-3-25-18(24)14-8-7-11-21(12-14)17(23)16-13(2)19-22(20-16)15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3
InChIKeyHWQYNOAIUOPOTD-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.99
Rot. Bonds4

About ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate

ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 46532056) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID46532056
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1
InChIInChI=1S/C18H22N4O3/c1-3-25-18(24)14-8-7-11-21(12-14)17(23)16-13(2)19-22(20-16)15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3
InChIKeyHWQYNOAIUOPOTD-UHFFFAOYSA-N
XLogP1.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 95582789
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 56821404
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741
ethyl 1-(2-methyl-1,5-diphenylpyrrole-3-carbonyl)piperidine-3-carboxylate
CID 42785349
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate (CID 46532056) is ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2nn(-c3ccccc3)nc2C)C1.
What is the InChIKey of ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is HWQYNOAIUOPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-25-18(24)14-8-7-11-21(12-14)17(23)16-13(2)19-22(20-16)15-9-5-4-6-10-15/h4-6,9-10,14H,3,7-8,11-12H2,1-2H3.
What are the key properties of ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate?
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 46532056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).