1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine

C20H21N5O2 — CID 12745225

IUPAC1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
SMILESO=[N+]([O-])c1ccc(-c2nnn(Cc3ccccc3)c2N2CCCCC2)cc1
InChIInChI=1S/C20H21N5O2/c26-25(27)18-11-9-17(10-12-18)19-20(23-13-5-2-6-14-23)24(22-21-19)15-16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2
InChIKeyRDKIGKPAHKDFGD-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.89
Rot. Bonds5

About 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine

1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine (PubChem CID 12745225) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine.

Molecular Properties

Compound Name1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
PubChem CID12745225
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
SMILESO=[N+]([O-])c1ccc(-c2nnn(Cc3ccccc3)c2N2CCCCC2)cc1
InChIInChI=1S/C20H21N5O2/c26-25(27)18-11-9-17(10-12-18)19-20(23-13-5-2-6-14-23)24(22-21-19)15-16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2
InChIKeyRDKIGKPAHKDFGD-UHFFFAOYSA-N
XLogP3.89
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
1-[2-[4-(3-benzyl-5-phenyltriazol-4-yl)phenoxy]ethyl]piperidine
CID 162646932
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
6-nitro-4-phenyl-2-piperidin-1-ylquinazoline
CID 2893917
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
3-[(4-nitrophenyl)methyl]-6-phenylthieno[2,3-d]triazin-4-one
CID 7453956
1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162669687

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine?
The IUPAC name of 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine (CID 12745225) is 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine.
What is the SMILES notation for 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine?
The canonical SMILES for 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine is O=[N+]([O-])c1ccc(-c2nnn(Cc3ccccc3)c2N2CCCCC2)cc1.
What is the InChIKey of 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine?
The InChIKey is RDKIGKPAHKDFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-25(27)18-11-9-17(10-12-18)19-20(23-13-5-2-6-14-23)24(22-21-19)15-16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-15H2.
What are the key properties of 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine?
1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine has a molecular weight of 363.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine is sourced from PubChem (CID 12745225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).