3,5-dibromo-1-but-3-enyl-1,2,4-triazole

C6H7Br2N3 — CID 67797823

IUPAC3,5-dibromo-1-but-3-enyl-1,2,4-triazole
SMILESC=CCCn1nc(Br)nc1Br
InChIInChI=1S/C6H7Br2N3/c1-2-3-4-11-6(8)9-5(7)10-11/h2H,1,3-4H2
InChIKeyFAMHYHWUBCBBTF-UHFFFAOYSA-N
MW280.95 g/mol
LogP2.38
Rot. Bonds3

About 3,5-dibromo-1-but-3-enyl-1,2,4-triazole

3,5-dibromo-1-but-3-enyl-1,2,4-triazole (PubChem CID 67797823) has the molecular formula C6H7Br2N3 and a molecular weight of 280.95 g/mol. Its IUPAC name is 3,5-dibromo-1-but-3-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dibromo-1-but-3-enyl-1,2,4-triazole
PubChem CID67797823
Molecular FormulaC6H7Br2N3
Molecular Weight280.95 g/mol
Exact Mass278.90
IUPAC Name3,5-dibromo-1-but-3-enyl-1,2,4-triazole
SMILESC=CCCn1nc(Br)nc1Br
InChIInChI=1S/C6H7Br2N3/c1-2-3-4-11-6(8)9-5(7)10-11/h2H,1,3-4H2
InChIKeyFAMHYHWUBCBBTF-UHFFFAOYSA-N
XLogP2.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.95
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-but-3-enyl-1,2,4-triazole?
The IUPAC name of 3,5-dibromo-1-but-3-enyl-1,2,4-triazole (CID 67797823) is 3,5-dibromo-1-but-3-enyl-1,2,4-triazole.
What is the SMILES notation for 3,5-dibromo-1-but-3-enyl-1,2,4-triazole?
The canonical SMILES for 3,5-dibromo-1-but-3-enyl-1,2,4-triazole is C=CCCn1nc(Br)nc1Br.
What is the InChIKey of 3,5-dibromo-1-but-3-enyl-1,2,4-triazole?
The InChIKey is FAMHYHWUBCBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br2N3/c1-2-3-4-11-6(8)9-5(7)10-11/h2H,1,3-4H2.
What are the key properties of 3,5-dibromo-1-but-3-enyl-1,2,4-triazole?
3,5-dibromo-1-but-3-enyl-1,2,4-triazole has a molecular weight of 280.95 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-but-3-enyl-1,2,4-triazole is sourced from PubChem (CID 67797823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).