3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole

C11H18BrF2N3O — CID 103213706

IUPAC3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C11H18BrF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3
InChIKeyBOIRYXRNKPRSQS-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.75
Rot. Bonds6

About 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213706) has the molecular formula C11H18BrF2N3O and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213706
Molecular FormulaC11H18BrF2N3O
Molecular Weight326.19 g/mol
Exact Mass325.06
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C11H18BrF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3
InChIKeyBOIRYXRNKPRSQS-UHFFFAOYSA-N
XLogP2.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-Tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213635
[4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213636
4-Tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213660
4-Tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213683
4-Tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213684
3-(Bromomethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213700
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213701
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213705
3-(Bromomethyl)-4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213707
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213708
3-(Bromomethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213710

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (CID 103213706) is 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1CCOCC(F)F.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is BOIRYXRNKPRSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 326.19 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).