4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine

C10H17BrN4 — CID 130592187

IUPAC4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine
SMILESCC1CN(Cc2cnn(C)n2)CCC1Br
InChIInChI=1S/C10H17BrN4/c1-8-6-15(4-3-10(8)11)7-9-5-12-14(2)13-9/h5,8,10H,3-4,6-7H2,1-2H3
InChIKeyNHLIMPHLKDHXDC-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.42
Rot. Bonds2

About 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine

4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine (PubChem CID 130592187) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine
PubChem CID130592187
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine
SMILESCC1CN(Cc2cnn(C)n2)CCC1Br
InChIInChI=1S/C10H17BrN4/c1-8-6-15(4-3-10(8)11)7-9-5-12-14(2)13-9/h5,8,10H,3-4,6-7H2,1-2H3
InChIKeyNHLIMPHLKDHXDC-UHFFFAOYSA-N
XLogP1.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine?
The IUPAC name of 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine (CID 130592187) is 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine?
The canonical SMILES for 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine is CC1CN(Cc2cnn(C)n2)CCC1Br.
What is the InChIKey of 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine?
The InChIKey is NHLIMPHLKDHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-8-6-15(4-3-10(8)11)7-9-5-12-14(2)13-9/h5,8,10H,3-4,6-7H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine?
4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine has a molecular weight of 273.18 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-[(2-methyltriazol-4-yl)methyl]piperidine is sourced from PubChem (CID 130592187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).