5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole

C10H9BrFN3 — CID 146469001

IUPAC5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole
SMILESCc1nnn(-c2ccc(F)cc2)c1CBr
InChIInChI=1S/C10H9BrFN3/c1-7-10(6-11)15(14-13-7)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3
InChIKeyROUCOZSGXKNGNA-UHFFFAOYSA-N
MW270.11 g/mol
LogP2.61
Rot. Bonds2

About 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole

5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole (PubChem CID 146469001) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole
PubChem CID146469001
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole
SMILESCc1nnn(-c2ccc(F)cc2)c1CBr
InChIInChI=1S/C10H9BrFN3/c1-7-10(6-11)15(14-13-7)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3
InChIKeyROUCOZSGXKNGNA-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 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole?
The IUPAC name of 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole (CID 146469001) is 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole.
What is the SMILES notation for 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole?
The canonical SMILES for 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole is Cc1nnn(-c2ccc(F)cc2)c1CBr.
What is the InChIKey of 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole?
The InChIKey is ROUCOZSGXKNGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-7-10(6-11)15(14-13-7)9-4-2-8(12)3-5-9/h2-5H,6H2,1H3.
What are the key properties of 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole?
5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole 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 5-(bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole is sourced from PubChem (CID 146469001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).