3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole

C7H6BrF6N3 — CID 103311312

IUPAC3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6BrF6N3/c1-17-3(2-8)15-16-5(17)4(6(9,10)11)7(12,13)14/h4H,2H2,1H3
InChIKeyDMZBVDBJJPQDIP-UHFFFAOYSA-N
MW326.04 g/mol
LogP2.92
Rot. Bonds2

About 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole

3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 103311312) has the molecular formula C7H6BrF6N3 and a molecular weight of 326.04 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID103311312
Molecular FormulaC7H6BrF6N3
Molecular Weight326.04 g/mol
Exact Mass324.96
IUPAC Name3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6BrF6N3/c1-17-3(2-8)15-16-5(17)4(6(9,10)11)7(12,13)14/h4H,2H2,1H3
InChIKeyDMZBVDBJJPQDIP-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.04
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-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 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole (CID 103311312) is 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(CBr)nnc1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is DMZBVDBJJPQDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF6N3/c1-17-3(2-8)15-16-5(17)4(6(9,10)11)7(12,13)14/h4H,2H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 326.04 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 103311312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).