4-bromo-5-(bromomethyl)-2-methyltriazole

C4H5Br2N3 — CID 59138043

IUPAC4-bromo-5-(bromomethyl)-2-methyltriazole
SMILESCn1nc(Br)c(CBr)n1
InChIInChI=1S/C4H5Br2N3/c1-9-7-3(2-5)4(6)8-9/h2H2,1H3
InChIKeyFYBZVXPUWVZDCA-UHFFFAOYSA-N
MW254.91 g/mol
LogP1.47
Rot. Bonds1

About 4-bromo-5-(bromomethyl)-2-methyltriazole

4-bromo-5-(bromomethyl)-2-methyltriazole (PubChem CID 59138043) has the molecular formula C4H5Br2N3 and a molecular weight of 254.91 g/mol. Its IUPAC name is 4-bromo-5-(bromomethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(bromomethyl)-2-methyltriazole
PubChem CID59138043
Molecular FormulaC4H5Br2N3
Molecular Weight254.91 g/mol
Exact Mass252.89
IUPAC Name4-bromo-5-(bromomethyl)-2-methyltriazole
SMILESCn1nc(Br)c(CBr)n1
InChIInChI=1S/C4H5Br2N3/c1-9-7-3(2-5)4(6)8-9/h2H2,1H3
InChIKeyFYBZVXPUWVZDCA-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.91
LogP ≤ 51.47
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 4-bromo-5-(bromomethyl)-2-methyltriazole?
The IUPAC name of 4-bromo-5-(bromomethyl)-2-methyltriazole (CID 59138043) is 4-bromo-5-(bromomethyl)-2-methyltriazole.
What is the SMILES notation for 4-bromo-5-(bromomethyl)-2-methyltriazole?
The canonical SMILES for 4-bromo-5-(bromomethyl)-2-methyltriazole is Cn1nc(Br)c(CBr)n1.
What is the InChIKey of 4-bromo-5-(bromomethyl)-2-methyltriazole?
The InChIKey is FYBZVXPUWVZDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br2N3/c1-9-7-3(2-5)4(6)8-9/h2H2,1H3.
What are the key properties of 4-bromo-5-(bromomethyl)-2-methyltriazole?
4-bromo-5-(bromomethyl)-2-methyltriazole has a molecular weight of 254.91 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(bromomethyl)-2-methyltriazole is sourced from PubChem (CID 59138043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).