1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole

C10H7BrF3N3 — CID 107085676

IUPAC1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cc(-n2cncn2)ccc1CBr
InChIInChI=1S/C10H7BrF3N3/c11-4-7-1-2-8(17-6-15-5-16-17)3-9(7)10(12,13)14/h1-3,5-6H,4H2
InChIKeyDLVPQVXAHZILDT-UHFFFAOYSA-N
MW306.09 g/mol
LogP3.18
Rot. Bonds2

About 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 107085676) has the molecular formula C10H7BrF3N3 and a molecular weight of 306.09 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID107085676
Molecular FormulaC10H7BrF3N3
Molecular Weight306.09 g/mol
Exact Mass304.98
IUPAC Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cc(-n2cncn2)ccc1CBr
InChIInChI=1S/C10H7BrF3N3/c11-4-7-1-2-8(17-6-15-5-16-17)3-9(7)10(12,13)14/h1-3,5-6H,4H2
InChIKeyDLVPQVXAHZILDT-UHFFFAOYSA-N
XLogP3.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 53.18
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

1-[4-(bromomethyl)-3-methylphenyl]-1,2,4-triazole
CID 107085675
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-chloropyrazole
CID 107085833
[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 107275092
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114060882
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperidine
CID 107085565
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111889471
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640
1-[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 114061017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 107085676) is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1cc(-n2cncn2)ccc1CBr.
What is the InChIKey of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is DLVPQVXAHZILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c11-4-7-1-2-8(17-6-15-5-16-17)3-9(7)10(12,13)14/h1-3,5-6H,4H2.
What are the key properties of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 306.09 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 107085676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).