3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine

C12H21BrN4 — CID 80679091

IUPAC3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCC(C)n1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C12H21BrN4/c1-10(2)17-12(14-9-15-17)8-16-5-3-4-11(6-13)7-16/h9-11H,3-8H2,1-2H3
InChIKeyNNDJOUGSEADERD-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.47
Rot. Bonds4

About 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine

3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 80679091) has the molecular formula C12H21BrN4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID80679091
Molecular FormulaC12H21BrN4
Molecular Weight301.23 g/mol
Exact Mass300.09
IUPAC Name3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCC(C)n1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C12H21BrN4/c1-10(2)17-12(14-9-15-17)8-16-5-3-4-11(6-13)7-16/h9-11H,3-8H2,1-2H3
InChIKeyNNDJOUGSEADERD-UHFFFAOYSA-N
XLogP2.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.47
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

3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80680575
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 80691588
1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80553294
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 80689947
1-cyclobutyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 103170087
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
CID 99929588
3-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79736402
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
CID 80679308
methyl 2-[4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]morpholin-2-yl]acetate
CID 115537767
4-(2,3-dimethylphenyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 154845389
1-cyclobutyl-N-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 103168954

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine (CID 80679091) is 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine is CC(C)n1ncnc1CN1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is NNDJOUGSEADERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4/c1-10(2)17-12(14-9-15-17)8-16-5-3-4-11(6-13)7-16/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine?
3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 301.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 80679091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).