3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole

C11H8BrClF3N3 — CID 113302151

IUPAC3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H8BrClF3N3/c1-19-9(5-13)17-18-10(19)7-4-6(11(14,15)16)2-3-8(7)12/h2-4H,5H2,1H3
InChIKeyFUOAAQUHPGAGKC-UHFFFAOYSA-N
MW354.56 g/mol
LogP4.00
Rot. Bonds2

About 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole

3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole (PubChem CID 113302151) has the molecular formula C11H8BrClF3N3 and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
PubChem CID113302151
Molecular FormulaC11H8BrClF3N3
Molecular Weight354.56 g/mol
Exact Mass352.95
IUPAC Name3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H8BrClF3N3/c1-19-9(5-13)17-18-10(19)7-4-6(11(14,15)16)2-3-8(7)12/h2-4H,5H2,1H3
InChIKeyFUOAAQUHPGAGKC-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
CID 114376447
1-bromo-2-(4-chlorophenyl)-4-(trifluoromethyl)benzene
CID 170795050
2-[2-bromo-5-(trifluoromethyl)phenyl]-5-iodo-1,3,4-oxadiazole
CID 114771658
2-(6-bromo-5-chloro-1-methylimidazo[4,5-b]pyridin-2-yl)-5-(trifluoromethyl)phenol
CID 170743583
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 112593887

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole (CID 113302151) is 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1-c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is FUOAAQUHPGAGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3N3/c1-19-9(5-13)17-18-10(19)7-4-6(11(14,15)16)2-3-8(7)12/h2-4H,5H2,1H3.
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole?
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 354.56 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 113302151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).