3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole

C12H11Br2F2N3 — CID 115399696

IUPAC3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11Br2F2N3/c1-2-3-19-10(6-13)17-18-12(19)11-8(15)4-7(14)5-9(11)16/h4-5H,2-3,6H2,1H3
InChIKeyYOJYBTKPXRUZGT-UHFFFAOYSA-N
MW395.05 g/mol
LogP4.29
Rot. Bonds4

About 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole

3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole (PubChem CID 115399696) has the molecular formula C12H11Br2F2N3 and a molecular weight of 395.05 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
PubChem CID115399696
Molecular FormulaC12H11Br2F2N3
Molecular Weight395.05 g/mol
Exact Mass392.93
IUPAC Name3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H11Br2F2N3/c1-2-3-19-10(6-13)17-18-12(19)11-8(15)4-7(14)5-9(11)16/h4-5H,2-3,6H2,1H3
InChIKeyYOJYBTKPXRUZGT-UHFFFAOYSA-N
XLogP4.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.05
LogP ≤ 54.29
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-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
[5-(3-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 112593704
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302536

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole (CID 115399696) is 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1c(F)cc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole?
The InChIKey is YOJYBTKPXRUZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2F2N3/c1-2-3-19-10(6-13)17-18-12(19)11-8(15)4-7(14)5-9(11)16/h4-5H,2-3,6H2,1H3.
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole?
3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole has a molecular weight of 395.05 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).