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

C20H20ClN5O3 — CID 136814412

IUPACbenzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2nc(-c3ccnc(Cl)c3)[nH]c2=O)CC1
InChIInChI=1S/C20H20ClN5O3/c21-17-12-15(6-9-22-17)18-23-19(27)26(24-18)16-7-10-25(11-8-16)20(28)29-13-14-4-2-1-3-5-14/h1-6,9,12,16H,7-8,10-11,13H2,(H,23,24,27)
InChIKeyZIYMRBGSXXJKBX-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.26
Rot. Bonds4

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

benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 136814412) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID136814412
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Namebenzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(n2nc(-c3ccnc(Cl)c3)[nH]c2=O)CC1
InChIInChI=1S/C20H20ClN5O3/c21-17-12-15(6-9-22-17)18-23-19(27)26(24-18)16-7-10-25(11-8-16)20(28)29-13-14-4-2-1-3-5-14/h1-6,9,12,16H,7-8,10-11,13H2,(H,23,24,27)
InChIKeyZIYMRBGSXXJKBX-UHFFFAOYSA-N
XLogP3.26
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

benzyl 4-(3-benzyl-5-oxo-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 136814405
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
benzyl 4-(5-amino-3-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 122631004
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-methyl-6-oxo-2,3-dihydropyridin-1-yl)piperidine-1-carboxylate
CID 122394454
benzyl 4-(5-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 45489946
benzyl 4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxylate
CID 68565475
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 136814412) is benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(n2nc(-c3ccnc(Cl)c3)[nH]c2=O)CC1.
What is the InChIKey of benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZIYMRBGSXXJKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c21-17-12-15(6-9-22-17)18-23-19(27)26(24-18)16-7-10-25(11-8-16)20(28)29-13-14-4-2-1-3-5-14/h1-6,9,12,16H,7-8,10-11,13H2,(H,23,24,27).
What are the key properties of benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 413.87 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2-chloro-4-pyridinyl)-5-oxo-4H-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136814412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).