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

C16H21N5O2 — CID 66584507

IUPAC1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(CCCn3ccnn3)CC2)cc1
InChIInChI=1S/C16H21N5O2/c22-21(23)16-5-3-15(4-6-16)19-11-7-14(8-12-19)2-1-10-20-13-9-17-18-20/h3-6,9,13-14H,1-2,7-8,10-12H2
InChIKeyDVQGDLXOAZUGAV-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.88
Rot. Bonds6

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

1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine (PubChem CID 66584507) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine
PubChem CID66584507
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(CCCn3ccnn3)CC2)cc1
InChIInChI=1S/C16H21N5O2/c22-21(23)16-5-3-15(4-6-16)19-11-7-14(8-12-19)2-1-10-20-13-9-17-18-20/h3-6,9,13-14H,1-2,7-8,10-12H2
InChIKeyDVQGDLXOAZUGAV-UHFFFAOYSA-N
XLogP2.88
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
1-(3-cyclopentylpropyl)-4-(4-nitrophenyl)tetrazol-5-one
CID 15508329
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
2-[[1-(4-nitrophenyl)piperidin-4-yl]methoxy]pyridine
CID 133349539
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
CID 150472340
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine
CID 174509498
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine?
The IUPAC name of 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine (CID 66584507) is 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine?
The canonical SMILES for 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine is O=[N+]([O-])c1ccc(N2CCC(CCCn3ccnn3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine?
The InChIKey is DVQGDLXOAZUGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-21(23)16-5-3-15(4-6-16)19-11-7-14(8-12-19)2-1-10-20-13-9-17-18-20/h3-6,9,13-14H,1-2,7-8,10-12H2.
What are the key properties of 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine?
1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine has a molecular weight of 315.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[3-(triazol-1-yl)propyl]piperidine is sourced from PubChem (CID 66584507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).