4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole

C10H9BrFN3 — CID 79046943

IUPAC4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
SMILESCc1cc(F)cc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C10H9BrFN3/c1-7-2-8(12)4-10(3-7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeySTEGKNOCIQOSCG-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.61
Rot. Bonds2

About 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole

4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole (PubChem CID 79046943) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
PubChem CID79046943
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole
SMILESCc1cc(F)cc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C10H9BrFN3/c1-7-2-8(12)4-10(3-7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3
InChIKeySTEGKNOCIQOSCG-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-(3-fluoro-5-methylphenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole (CID 79046943) is 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole is Cc1cc(F)cc(-n2cc(CBr)nn2)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole?
The InChIKey is STEGKNOCIQOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-7-2-8(12)4-10(3-7)15-6-9(5-11)13-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-fluoro-5-methylphenyl)triazole?
4-(bromomethyl)-1-(3-fluoro-5-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-(3-fluoro-5-methylphenyl)triazole is sourced from PubChem (CID 79046943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).