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

C4H3BrF3N3 — CID 74890143

IUPAC5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1Br
InChIInChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3
InChIKeyICJZTZADIAJBQD-UHFFFAOYSA-N
MW229.99 g/mol
LogP1.60
Rot. Bonds

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

5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 74890143) has the molecular formula C4H3BrF3N3 and a molecular weight of 229.99 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID74890143
Molecular FormulaC4H3BrF3N3
Molecular Weight229.99 g/mol
Exact Mass228.95
IUPAC Name5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1Br
InChIInChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3
InChIKeyICJZTZADIAJBQD-UHFFFAOYSA-N
XLogP1.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.99
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-1-methyl-3-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (CID 74890143) is 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is Cn1nc(C(F)(F)F)nc1Br.
What is the InChIKey of 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ICJZTZADIAJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3.
What are the key properties of 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 229.99 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 74890143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).