3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole

C4H5BrF3N3 — CID 69385892

IUPAC3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)F)C1Br
InChIInChI=1S/C4H5BrF3N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3
InChIKeyJRLWUFYRHREESB-UHFFFAOYSA-N
MW232.00 g/mol
LogP1.38
Rot. Bonds

About 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole

3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69385892) has the molecular formula C4H5BrF3N3 and a molecular weight of 232.00 g/mol. Its IUPAC name is 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69385892
Molecular FormulaC4H5BrF3N3
Molecular Weight232.00 g/mol
Exact Mass230.96
IUPAC Name3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCN1N=CN(C(F)(F)F)C1Br
InChIInChI=1S/C4H5BrF3N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3
InChIKeyJRLWUFYRHREESB-UHFFFAOYSA-N
XLogP1.38
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.00
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 69385892) is 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole is CN1N=CN(C(F)(F)F)C1Br.
What is the InChIKey of 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is JRLWUFYRHREESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrF3N3/c1-10-3(5)11(2-9-10)4(6,7)8/h2-3H,1H3.
What are the key properties of 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole?
3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 232.00 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69385892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).