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

C10H8Br2FN3 — CID 115399951

IUPAC3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8Br2FN3/c1-16-9(5-11)14-15-10(16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
InChIKeyFYQAKIIFKZVGQH-UHFFFAOYSA-N
MW349.00 g/mol
LogP3.28
Rot. Bonds2

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

3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole (PubChem CID 115399951) has the molecular formula C10H8Br2FN3 and a molecular weight of 349.00 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
PubChem CID115399951
Molecular FormulaC10H8Br2FN3
Molecular Weight349.00 g/mol
Exact Mass346.91
IUPAC Name3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1ccc(Br)c(F)c1
InChIInChI=1S/C10H8Br2FN3/c1-16-9(5-11)14-15-10(16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
InChIKeyFYQAKIIFKZVGQH-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.00
LogP ≤ 53.28
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-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
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-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
CID 113302559
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-(4-bromo-3-fluorophenyl)-1-methylpyrazol-5-amine
CID 117428222
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole (CID 115399951) is 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole is Cn1c(CBr)nnc1-c1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole?
The InChIKey is FYQAKIIFKZVGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2FN3/c1-16-9(5-11)14-15-10(16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3.
What are the key properties of 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole?
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole has a molecular weight of 349.00 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115399951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).