3,5-dibromo-1-ethyl-1,2,4-triazole

C4H5Br2N3 — CID 45032960

IUPAC3,5-dibromo-1-ethyl-1,2,4-triazole
SMILESCCn1nc(Br)nc1Br
InChIInChI=1S/C4H5Br2N3/c1-2-9-4(6)7-3(5)8-9/h2H2,1H3
InChIKeyKNGWGAWDIDNUMO-UHFFFAOYSA-N
MW254.91 g/mol
LogP1.82
Rot. Bonds1

About 3,5-dibromo-1-ethyl-1,2,4-triazole

3,5-dibromo-1-ethyl-1,2,4-triazole (PubChem CID 45032960) has the molecular formula C4H5Br2N3 and a molecular weight of 254.91 g/mol. Its IUPAC name is 3,5-dibromo-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-ethyl-1,2,4-triazole
PubChem CID45032960
Molecular FormulaC4H5Br2N3
Molecular Weight254.91 g/mol
Exact Mass252.89
IUPAC Name3,5-dibromo-1-ethyl-1,2,4-triazole
SMILESCCn1nc(Br)nc1Br
InChIInChI=1S/C4H5Br2N3/c1-2-9-4(6)7-3(5)8-9/h2H2,1H3
InChIKeyKNGWGAWDIDNUMO-UHFFFAOYSA-N
XLogP1.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.91
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-ethyl-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-ethyl-1,2,4-triazole (CID 45032960) is 3,5-dibromo-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-ethyl-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-ethyl-1,2,4-triazole is CCn1nc(Br)nc1Br.
What is the InChIKey of 3,5-dibromo-1-ethyl-1,2,4-triazole?
The InChIKey is KNGWGAWDIDNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br2N3/c1-2-9-4(6)7-3(5)8-9/h2H2,1H3.
What are the key properties of 3,5-dibromo-1-ethyl-1,2,4-triazole?
3,5-dibromo-1-ethyl-1,2,4-triazole has a molecular weight of 254.91 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 45032960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).