ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate

C24H26N4O3 — CID 16762806

IUPACethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C24H26N4O3/c1-3-31-24(30)19-13-15-27(16-14-19)23(29)21-25-22(18-7-5-4-6-8-18)28(26-21)20-11-9-17(2)10-12-20/h4-12,19H,3,13-16H2,1-2H3
InChIKeyWNIYWLAYWSRSOA-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.66
Rot. Bonds5

About ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate (PubChem CID 16762806) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate
PubChem CID16762806
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nameethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C24H26N4O3/c1-3-31-24(30)19-13-15-27(16-14-19)23(29)21-25-22(18-7-5-4-6-8-18)28(26-21)20-11-9-17(2)10-12-20/h4-12,19H,3,13-16H2,1-2H3
InChIKeyWNIYWLAYWSRSOA-UHFFFAOYSA-N
XLogP3.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate (CID 16762806) is ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is WNIYWLAYWSRSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-31-24(30)19-13-15-27(16-14-19)23(29)21-25-22(18-7-5-4-6-8-18)28(26-21)20-11-9-17(2)10-12-20/h4-12,19H,3,13-16H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 16762806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).