1-bromo-4-(trifluoromethyl)triazole

C3HBrF3N3 — CID 91080654

IUPAC1-bromo-4-(trifluoromethyl)triazole
SMILESFC(F)(F)c1cn(Br)nn1
InChIInChI=1S/C3HBrF3N3/c4-10-1-2(8-9-10)3(5,6)7/h1H
InChIKeyJSHFCXRURAILND-UHFFFAOYSA-N
MW215.96 g/mol
LogP1.45
Rot. Bonds

About 1-bromo-4-(trifluoromethyl)triazole

1-bromo-4-(trifluoromethyl)triazole (PubChem CID 91080654) has the molecular formula C3HBrF3N3 and a molecular weight of 215.96 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)triazole
PubChem CID91080654
Molecular FormulaC3HBrF3N3
Molecular Weight215.96 g/mol
Exact Mass214.93
IUPAC Name1-bromo-4-(trifluoromethyl)triazole
SMILESFC(F)(F)c1cn(Br)nn1
InChIInChI=1S/C3HBrF3N3/c4-10-1-2(8-9-10)3(5,6)7/h1H
InChIKeyJSHFCXRURAILND-UHFFFAOYSA-N
XLogP1.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.96
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)triazole?
The IUPAC name of 1-bromo-4-(trifluoromethyl)triazole (CID 91080654) is 1-bromo-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)triazole is FC(F)(F)c1cn(Br)nn1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)triazole?
The InChIKey is JSHFCXRURAILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF3N3/c4-10-1-2(8-9-10)3(5,6)7/h1H.
What are the key properties of 1-bromo-4-(trifluoromethyl)triazole?
1-bromo-4-(trifluoromethyl)triazole has a molecular weight of 215.96 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)triazole is sourced from PubChem (CID 91080654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).