3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole

C12H10Br2FN3 — CID 113302391

IUPAC3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(Br)cc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C12H10Br2FN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-5-7(14)1-4-10(9)15/h1,4-5,8H,2-3,6H2
InChIKeyORRHSTOHQKPNCX-UHFFFAOYSA-N
MW375.04 g/mol
LogP4.08
Rot. Bonds3

About 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole

3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 113302391) has the molecular formula C12H10Br2FN3 and a molecular weight of 375.04 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID113302391
Molecular FormulaC12H10Br2FN3
Molecular Weight375.04 g/mol
Exact Mass372.92
IUPAC Name3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(Br)cc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C12H10Br2FN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-5-7(14)1-4-10(9)15/h1,4-5,8H,2-3,6H2
InChIKeyORRHSTOHQKPNCX-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.04
LogP ≤ 54.08
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-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole (CID 113302391) is 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole is Fc1ccc(Br)cc1-c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is ORRHSTOHQKPNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-5-7(14)1-4-10(9)15/h1,4-5,8H,2-3,6H2.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 375.04 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 113302391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).