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

C15H10BrF2N3 — CID 115398734

IUPAC3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(F)c1-c1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C15H10BrF2N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyUBMWBMLNYXBAKC-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.11
Rot. Bonds3

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

3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 115398734) has the molecular formula C15H10BrF2N3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID115398734
Molecular FormulaC15H10BrF2N3
Molecular Weight350.17 g/mol
Exact Mass349.00
IUPAC Name3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(F)c1-c1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C15H10BrF2N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyUBMWBMLNYXBAKC-UHFFFAOYSA-N
XLogP4.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.11
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

[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
CID 115398787
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
CID 115398767
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
CID 115398752
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
CID 113302222
[5-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395862
3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 112605985

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole (CID 115398734) is 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole is Fc1cccc(F)c1-c1nnc(CBr)n1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is UBMWBMLNYXBAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N3/c16-9-13-19-20-15(14-11(17)7-4-8-12(14)18)21(13)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole?
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 350.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115398734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).