3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole

C10H5BrF5N3 — CID 113302559

IUPAC3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5BrF5N3/c1-19-3(2-11)17-18-10(19)4-5(12)7(14)9(16)8(15)6(4)13/h2H2,1H3
InChIKeyHWPODESCTHDRKR-UHFFFAOYSA-N
MW342.07 g/mol
LogP3.07
Rot. Bonds2

About 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole

3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole (PubChem CID 113302559) has the molecular formula C10H5BrF5N3 and a molecular weight of 342.07 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
PubChem CID113302559
Molecular FormulaC10H5BrF5N3
Molecular Weight342.07 g/mol
Exact Mass340.96
IUPAC Name3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole
SMILESCn1c(CBr)nnc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5BrF5N3/c1-19-3(2-11)17-18-10(19)4-5(12)7(14)9(16)8(15)6(4)13/h2H2,1H3
InChIKeyHWPODESCTHDRKR-UHFFFAOYSA-N
XLogP3.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-fluoro-5-methylphenyl)-4-methyl-1,2,4-triazole
CID 115399976
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
CID 103022926
3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
CID 115399696
3-(bromomethyl)-4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213715
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole (CID 113302559) is 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole is Cn1c(CBr)nnc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
The InChIKey is HWPODESCTHDRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF5N3/c1-19-3(2-11)17-18-10(19)4-5(12)7(14)9(16)8(15)6(4)13/h2H2,1H3.
What are the key properties of 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole?
3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole has a molecular weight of 342.07 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methyl-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 113302559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).