4-(bromomethyl)-1-(3,5-difluorophenyl)triazole

C9H6BrF2N3 — CID 62402108

IUPAC4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
SMILESFc1cc(F)cc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C9H6BrF2N3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2
InChIKeyIBUDWXPWFUIBJA-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.44
Rot. Bonds2

About 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole

4-(bromomethyl)-1-(3,5-difluorophenyl)triazole (PubChem CID 62402108) has the molecular formula C9H6BrF2N3 and a molecular weight of 274.07 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
PubChem CID62402108
Molecular FormulaC9H6BrF2N3
Molecular Weight274.07 g/mol
Exact Mass272.97
IUPAC Name4-(bromomethyl)-1-(3,5-difluorophenyl)triazole
SMILESFc1cc(F)cc(-n2cc(CBr)nn2)c1
InChIInChI=1S/C9H6BrF2N3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2
InChIKeyIBUDWXPWFUIBJA-UHFFFAOYSA-N
XLogP2.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole (CID 62402108) is 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole is Fc1cc(F)cc(-n2cc(CBr)nn2)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole?
The InChIKey is IBUDWXPWFUIBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3/c10-4-8-5-15(14-13-8)9-2-6(11)1-7(12)3-9/h1-3,5H,4H2.
What are the key properties of 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole?
4-(bromomethyl)-1-(3,5-difluorophenyl)triazole has a molecular weight of 274.07 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3,5-difluorophenyl)triazole is sourced from PubChem (CID 62402108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).