3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C13H11BrF3N3 — CID 115399233

IUPAC3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(-c2nnc(CBr)n2C2CC2)cc1
InChIInChI=1S/C13H11BrF3N3/c14-7-11-18-19-12(20(11)10-5-6-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,10H,5-7H2
InChIKeyIHWWYBPGCWFBOS-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.19
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 115399233) has the molecular formula C13H11BrF3N3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID115399233
Molecular FormulaC13H11BrF3N3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1ccc(-c2nnc(CBr)n2C2CC2)cc1
InChIInChI=1S/C13H11BrF3N3/c14-7-11-18-19-12(20(11)10-5-6-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,10H,5-7H2
InChIKeyIHWWYBPGCWFBOS-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.19
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-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 115399233) is 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1ccc(-c2nnc(CBr)n2C2CC2)cc1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is IHWWYBPGCWFBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3/c14-7-11-18-19-12(20(11)10-5-6-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,10H,5-7H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 346.15 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 115399233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).