4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine

C15H19N5O2 — CID 3781447

IUPAC4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
SMILESCn1nc([N+](=O)[O-])nc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19N5O2/c1-18-15(16-14(17-18)20(21)22)19-9-7-13(8-10-19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyRYTSLCVOWOWJCU-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.18
Rot. Bonds4

About 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine

4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine (PubChem CID 3781447) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
PubChem CID3781447
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine
SMILESCn1nc([N+](=O)[O-])nc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H19N5O2/c1-18-15(16-14(17-18)20(21)22)19-9-7-13(8-10-19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyRYTSLCVOWOWJCU-UHFFFAOYSA-N
XLogP2.18
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.18
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

4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
4-benzyl-1-(1,3,5-trimethylpyrazol-4-yl)piperidine
CID 110454841
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
4-benzyl-1-methylpiperidine;ethane
CID 142009767
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 3701596
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine (CID 3781447) is 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine is Cn1nc([N+](=O)[O-])nc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
The InChIKey is RYTSLCVOWOWJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-18-15(16-14(17-18)20(21)22)19-9-7-13(8-10-19)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine?
4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine has a molecular weight of 301.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 3781447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).