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

C5H5BrF3N3 — CID 69189629

IUPAC3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(CBr)nnc1C(F)(F)F
InChIInChI=1S/C5H5BrF3N3/c1-12-3(2-6)10-11-4(12)5(7,8)9/h2H2,1H3
InChIKeyIYSYLTSJOODTHW-UHFFFAOYSA-N
MW244.01 g/mol
LogP1.73
Rot. Bonds1

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

3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 69189629) has the molecular formula C5H5BrF3N3 and a molecular weight of 244.01 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID69189629
Molecular FormulaC5H5BrF3N3
Molecular Weight244.01 g/mol
Exact Mass242.96
IUPAC Name3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCn1c(CBr)nnc1C(F)(F)F
InChIInChI=1S/C5H5BrF3N3/c1-12-3(2-6)10-11-4(12)5(7,8)9/h2H2,1H3
InChIKeyIYSYLTSJOODTHW-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.01
LogP ≤ 51.73
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

4H-1,2,4-Triazole, 3-bromo-4,5-dimethyl-
CID 143389
3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
5-bromo-3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 155821892
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
4-Methyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811613
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
3-(Bromomethyl)-4-methyl-4H-1,2,4-triazole
CID 20557858
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
CID 59233642
CID 59233642
3,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59887060

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole (CID 69189629) is 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole is Cn1c(CBr)nnc1C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is IYSYLTSJOODTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF3N3/c1-12-3(2-6)10-11-4(12)5(7,8)9/h2H2,1H3.
What are the key properties of 3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole?
3-(bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 244.01 g/mol, XLogP of 1.73, 1 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-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 69189629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).