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

C13H14BrF2N3 — CID 113302600

IUPAC3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1-c1cc(F)ccc1F
InChIInChI=1S/C13H14BrF2N3/c1-8(2)7-19-12(6-14)17-18-13(19)10-5-9(15)3-4-11(10)16/h3-5,8H,6-7H2,1-2H3
InChIKeyZFCZNZICLAWFGA-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.77
Rot. Bonds4

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

3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 113302600) has the molecular formula C13H14BrF2N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID113302600
Molecular FormulaC13H14BrF2N3
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CBr)nnc1-c1cc(F)ccc1F
InChIInChI=1S/C13H14BrF2N3/c1-8(2)7-19-12(6-14)17-18-13(19)10-5-9(15)3-4-11(10)16/h3-5,8H,6-7H2,1-2H3
InChIKeyZFCZNZICLAWFGA-UHFFFAOYSA-N
XLogP3.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.77
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-(2,5-difluorophenyl)-4-methyl-1,2,4-triazole
CID 115399895
3-(bromomethyl)-5-(2-chloro-6-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400069
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,3,4-trifluorophenyl)-1,2,4-triazole
CID 115398567
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(2-fluoro-5-methylphenyl)-4-methyl-1,2,4-triazole
CID 115399976
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 113302600) is 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CBr)nnc1-c1cc(F)ccc1F.
What is the InChIKey of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ZFCZNZICLAWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3/c1-8(2)7-19-12(6-14)17-18-13(19)10-5-9(15)3-4-11(10)16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(bromomethyl)-5-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 330.18 g/mol, XLogP of 3.77, 4 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-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 113302600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).