2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine

C14H25BrN4 — CID 80671132

IUPAC2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC(C)Cn1ncnc1CN1CCCCC1CCBr
InChIInChI=1S/C14H25BrN4/c1-12(2)9-19-14(16-11-17-19)10-18-8-4-3-5-13(18)6-7-15/h11-13H,3-10H2,1-2H3
InChIKeyUNKSFRJKQCUHAC-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.07
Rot. Bonds6

About 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine

2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 80671132) has the molecular formula C14H25BrN4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID80671132
Molecular FormulaC14H25BrN4
Molecular Weight329.29 g/mol
Exact Mass328.13
IUPAC Name2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC(C)Cn1ncnc1CN1CCCCC1CCBr
InChIInChI=1S/C14H25BrN4/c1-12(2)9-19-14(16-11-17-19)10-18-8-4-3-5-13(18)6-7-15/h11-13H,3-10H2,1-2H3
InChIKeyUNKSFRJKQCUHAC-UHFFFAOYSA-N
XLogP3.07
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[[(2S)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]acetamide
CID 129330987
1-(4-fluorophenyl)-2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]ethanol
CID 110009563
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 80689947
2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79535788
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 80671776
[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl]methanamine;dihydrochloride
CID 119916298
(2S)-2-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine
CID 82755900
2-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-yl]ethanol
CID 115970091
1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperazine-2-carbonitrile
CID 79086078
1-cyclooctyl-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 80610722
1-cyclohexyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 104999912
N,4-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 115304991

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 80671132) is 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine is CC(C)Cn1ncnc1CN1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is UNKSFRJKQCUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4/c1-12(2)9-19-14(16-11-17-19)10-18-8-4-3-5-13(18)6-7-15/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 329.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 80671132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).