3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole

C10H8BrF2N3 — CID 115399895

IUPAC3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1cc(F)ccc1F
InChIInChI=1S/C10H8BrF2N3/c1-16-9(5-11)14-15-10(16)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3
InChIKeyLSIYWALUJKLOOU-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.66
Rot. Bonds2

About 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole

3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 115399895) has the molecular formula C10H8BrF2N3 and a molecular weight of 288.10 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID115399895
Molecular FormulaC10H8BrF2N3
Molecular Weight288.10 g/mol
Exact Mass286.99
IUPAC Name3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1cc(F)ccc1F
InChIInChI=1S/C10H8BrF2N3/c1-16-9(5-11)14-15-10(16)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3
InChIKeyLSIYWALUJKLOOU-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.66
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)-5-(2-fluoro-5-methylphenyl)-4-methyl-1,2,4-triazole
CID 115399976
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302600
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 113302559
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole (CID 115399895) is 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(CBr)nnc1-c1cc(F)ccc1F.
What is the InChIKey of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is LSIYWALUJKLOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3/c1-16-9(5-11)14-15-10(16)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 288.10 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115399895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).