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

C9H14BrF2N3O — CID 103213708

IUPAC3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C9H14BrF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3
InChIKeyWRWMSGYBTKHSQW-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.02
Rot. Bonds7

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

3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole (PubChem CID 103213708) has the molecular formula C9H14BrF2N3O and a molecular weight of 298.13 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
PubChem CID103213708
Molecular FormulaC9H14BrF2N3O
Molecular Weight298.13 g/mol
Exact Mass297.03
IUPAC Name3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCOCC(F)F
InChIInChI=1S/C9H14BrF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3
InChIKeyWRWMSGYBTKHSQW-UHFFFAOYSA-N
XLogP2.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.02
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

3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103213637
[4-Ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213638
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 103213640
[4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213641
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103213642
[4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213643
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103213652
4-Propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
3-[2-(2,2-Difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213655

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole (CID 103213708) is 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole is CCn1c(CBr)nnc1CCOCC(F)F.
What is the InChIKey of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
The InChIKey is WRWMSGYBTKHSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2N3O/c1-2-15-8(13-14-9(15)5-10)3-4-16-6-7(11)12/h7H,2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole has a molecular weight of 298.13 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 103213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).