3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole

C8H12BrF2N3 — CID 115399418

IUPAC3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1C(F)F
InChIInChI=1S/C8H12BrF2N3/c1-8(2,3)14-5(4-9)12-13-7(14)6(10)11/h6H,4H2,1-3H3
InChIKeyKZZDAOQNDAQKGU-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.87
Rot. Bonds2

About 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole (PubChem CID 115399418) has the molecular formula C8H12BrF2N3 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole
PubChem CID115399418
Molecular FormulaC8H12BrF2N3
Molecular Weight268.11 g/mol
Exact Mass267.02
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1C(F)F
InChIInChI=1S/C8H12BrF2N3/c1-8(2,3)14-5(4-9)12-13-7(14)6(10)11/h6H,4H2,1-3H3
InChIKeyKZZDAOQNDAQKGU-UHFFFAOYSA-N
XLogP2.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 69189629
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
3-Methyl-5-propan-2-yl-4-(trifluoromethyl)-1,2,4-triazole
CID 169246683
3-(Bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213706
3-(Bromomethyl)-4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213707
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 103311308
3-(Bromomethyl)-4-tert-butyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311310
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propyl-1,2,4-triazole
CID 103311311
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 103311313
3-Chloro-5-ethyl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazole
CID 106215622
3-(Bromomethyl)-4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 113302452
3-(Bromomethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 113302629

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole (CID 115399418) is 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1C(F)F.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole?
The InChIKey is KZZDAOQNDAQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2N3/c1-8(2,3)14-5(4-9)12-13-7(14)6(10)11/h6H,4H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole has a molecular weight of 268.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 115399418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).