4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole

C10H9BrFN3 — CID 62401176

IUPAC4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
SMILESCc1cc(F)ccc1-n1cc(CBr)nn1
InChIInChI=1S/C10H9BrFN3/c1-7-4-8(12)2-3-10(7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyJRSMAGVZSOXZHJ-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.61
Rot. Bonds2

About 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole

4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole (PubChem CID 62401176) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
PubChem CID62401176
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
SMILESCc1cc(F)ccc1-n1cc(CBr)nn1
InChIInChI=1S/C10H9BrFN3/c1-7-4-8(12)2-3-10(7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeyJRSMAGVZSOXZHJ-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 52.61
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-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole (CID 62401176) is 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole is Cc1cc(F)ccc1-n1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole?
The InChIKey is JRSMAGVZSOXZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-7-4-8(12)2-3-10(7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole?
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole has a molecular weight of 270.11 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole is sourced from PubChem (CID 62401176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).