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

C3HBrF3N3 — CID 21134654

IUPAC3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(Br)n[nH]1
InChIInChI=1S/C3HBrF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKeyZHLNRDIDHQSRLT-UHFFFAOYSA-N
MW215.96 g/mol
LogP1.59
Rot. Bonds

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

3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 21134654) has the molecular formula C3HBrF3N3 and a molecular weight of 215.96 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID21134654
Molecular FormulaC3HBrF3N3
Molecular Weight215.96 g/mol
Exact Mass214.93
IUPAC Name3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(Br)n[nH]1
InChIInChI=1S/C3HBrF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
InChIKeyZHLNRDIDHQSRLT-UHFFFAOYSA-N
XLogP1.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.96
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 21134654) is 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(Br)n[nH]1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ZHLNRDIDHQSRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HBrF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10).
What are the key properties of 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 215.96 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 21134654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).