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

C11H19BrN4 — CID 80679311

IUPAC3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCn1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C11H19BrN4/c1-2-16-11(13-9-14-16)8-15-5-3-4-10(6-12)7-15/h9-10H,2-8H2,1H3
InChIKeyXUTNKMQBIXTQGU-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.90
Rot. Bonds4

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

3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 80679311) has the molecular formula C11H19BrN4 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID80679311
Molecular FormulaC11H19BrN4
Molecular Weight287.20 g/mol
Exact Mass286.08
IUPAC Name3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCn1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C11H19BrN4/c1-2-16-11(13-9-14-16)8-15-5-3-4-10(6-12)7-15/h9-10H,2-8H2,1H3
InChIKeyXUTNKMQBIXTQGU-UHFFFAOYSA-N
XLogP1.90
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.90
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
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
CID 99929588
5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656
3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679091
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
CID 114502580
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 80691588
(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylphenyl)piperidine
CID 99939381
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
2-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 126811031
3-(cyclopropylmethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 72875321
1-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]benzimidazole
CID 126836065

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 80679311) is 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine is CCn1ncnc1CN1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is XUTNKMQBIXTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4/c1-2-16-11(13-9-14-16)8-15-5-3-4-10(6-12)7-15/h9-10H,2-8H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine?
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 287.20 g/mol, XLogP of 1.90, 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-ethyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 80679311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).