3-(bromomethyl)-4-methyl-1,2,4-triazole

C4H6BrN3 — CID 20557858

IUPAC3-(bromomethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CBr
InChIInChI=1S/C4H6BrN3/c1-8-3-6-7-4(8)2-5/h3H,2H2,1H3
InChIKeyHEKBZSXXDCWFLQ-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.71
Rot. Bonds1

About 3-(bromomethyl)-4-methyl-1,2,4-triazole

3-(bromomethyl)-4-methyl-1,2,4-triazole (PubChem CID 20557858) has the molecular formula C4H6BrN3 and a molecular weight of 176.02 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-1,2,4-triazole
PubChem CID20557858
Molecular FormulaC4H6BrN3
Molecular Weight176.02 g/mol
Exact Mass174.97
IUPAC Name3-(bromomethyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CBr
InChIInChI=1S/C4H6BrN3/c1-8-3-6-7-4(8)2-5/h3H,2H2,1H3
InChIKeyHEKBZSXXDCWFLQ-UHFFFAOYSA-N
XLogP0.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(bromomethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-methyl-1,2,4-triazole (CID 20557858) is 3-(bromomethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-methyl-1,2,4-triazole is Cn1cnnc1CBr.
What is the InChIKey of 3-(bromomethyl)-4-methyl-1,2,4-triazole?
The InChIKey is HEKBZSXXDCWFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3/c1-8-3-6-7-4(8)2-5/h3H,2H2,1H3.
What are the key properties of 3-(bromomethyl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-4-methyl-1,2,4-triazole has a molecular weight of 176.02 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 20557858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).