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

C10H17BrN4 — CID 80680575

IUPAC3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCn1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C10H17BrN4/c1-14-10(12-8-13-14)7-15-4-2-3-9(5-11)6-15/h8-9H,2-7H2,1H3
InChIKeyYDCJVOVDRWYQLN-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.42
Rot. Bonds3

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

3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 80680575) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID80680575
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCn1ncnc1CN1CCCC(CBr)C1
InChIInChI=1S/C10H17BrN4/c1-14-10(12-8-13-14)7-15-4-2-3-9(5-11)6-15/h8-9H,2-7H2,1H3
InChIKeyYDCJVOVDRWYQLN-UHFFFAOYSA-N
XLogP1.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.42
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

5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methyl-1,2,4-triazole
CID 80691588
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
3-(bromomethyl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679091
N-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]cyclopropanecarboxamide
CID 155975407
3-chloro-2-[[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]pyridine
CID 163352657
1,1,3-trimethyl-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]urea
CID 166605056
3-(bromomethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine
CID 103015263
4-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 103898506
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 65417215
[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 163351854
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
CID 99929588
3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679649

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 80680575) is 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine is Cn1ncnc1CN1CCCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is YDCJVOVDRWYQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-14-10(12-8-13-14)7-15-4-2-3-9(5-11)6-15/h8-9H,2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 273.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 80680575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).