benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C22H24N4O3 — CID 136814405

IUPACbenzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2nc(Cc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C22H24N4O3/c27-21-23-20(15-17-7-3-1-4-8-17)24-26(21)19-11-13-25(14-12-19)22(28)29-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27)
InChIKeyKILUTXZLYTXIFD-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.14
Rot. Bonds5

About benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 136814405) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
PubChem CID136814405
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namebenzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2nc(Cc3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C22H24N4O3/c27-21-23-20(15-17-7-3-1-4-8-17)24-26(21)19-11-13-25(14-12-19)22(28)29-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27)
InChIKeyKILUTXZLYTXIFD-UHFFFAOYSA-N
XLogP3.14
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 136814412
benzyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 122631004
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(5-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 45489946
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxylate
CID 68565475
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 136814405) is benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(n2nc(Cc3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The InChIKey is KILUTXZLYTXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-21-23-20(15-17-7-3-1-4-8-17)24-26(21)19-11-13-25(14-12-19)22(28)29-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,23,24,27).
What are the key properties of benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136814405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).