3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

C12H10BrF4N3 — CID 115399573

IUPAC3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H10BrF4N3/c1-2-20-10(6-13)18-19-11(20)8-5-7(12(15,16)17)3-4-9(8)14/h3-5H,2,6H2,1H3
InChIKeyDNYNZFOMGFAXGC-UHFFFAOYSA-N
MW352.13 g/mol
LogP4.02
Rot. Bonds3

About 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 115399573) has the molecular formula C12H10BrF4N3 and a molecular weight of 352.13 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID115399573
Molecular FormulaC12H10BrF4N3
Molecular Weight352.13 g/mol
Exact Mass351.00
IUPAC Name3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H10BrF4N3/c1-2-20-10(6-13)18-19-11(20)8-5-7(12(15,16)17)3-4-9(8)14/h3-5H,2,6H2,1H3
InChIKeyDNYNZFOMGFAXGC-UHFFFAOYSA-N
XLogP4.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 54.02
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-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole
CID 115399895
3-(bromomethyl)-5-(2-fluoro-5-methylphenyl)-4-methyl-1,2,4-triazole
CID 115399976
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole
CID 71074470
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 115399573) is 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is CCn1c(CBr)nnc1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is DNYNZFOMGFAXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF4N3/c1-2-20-10(6-13)18-19-11(20)8-5-7(12(15,16)17)3-4-9(8)14/h3-5H,2,6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 352.13 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 115399573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).