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

C9H13BrF3N3 — CID 115399312

IUPAC3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3
InChIKeyGGFYXPGDMCVKHX-UHFFFAOYSA-N
MW300.12 g/mol
LogP3.03
Rot. Bonds2

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

3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115399312) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115399312
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3
InChIKeyGGFYXPGDMCVKHX-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 53.03
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-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-(difluoromethyl)-4-methyl-1,2,4-triazole
CID 129175046
4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
4-Methyl-3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 158464728
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-cyclopropyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311309
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-methyl-1,2,4-triazole
CID 103311312

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115399312) is 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1CC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is GGFYXPGDMCVKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-8(2,3)16-6(4-9(11,12)13)14-15-7(16)5-10/h4-5H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 300.12 g/mol, XLogP of 3.03, 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-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115399312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).