3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole

C4H2BrN7O2 — CID 12649248

IUPAC3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-n2cnc(Br)n2)n[nH]1
InChIInChI=1S/C4H2BrN7O2/c5-2-6-1-11(10-2)3-7-4(9-8-3)12(13)14/h1H,(H,7,8,9)
InChIKeyIQBZCQBIJVBEDH-UHFFFAOYSA-N
MW260.01 g/mol
LogP0.06
Rot. Bonds2

About 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole

3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (PubChem CID 12649248) has the molecular formula C4H2BrN7O2 and a molecular weight of 260.01 g/mol. Its IUPAC name is 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
PubChem CID12649248
Molecular FormulaC4H2BrN7O2
Molecular Weight260.01 g/mol
Exact Mass258.95
IUPAC Name3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-n2cnc(Br)n2)n[nH]1
InChIInChI=1S/C4H2BrN7O2/c5-2-6-1-11(10-2)3-7-4(9-8-3)12(13)14/h1H,(H,7,8,9)
InChIKeyIQBZCQBIJVBEDH-UHFFFAOYSA-N
XLogP0.06
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.01
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (CID 12649248) is 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is O=[N+]([O-])c1nc(-n2cnc(Br)n2)n[nH]1.
What is the InChIKey of 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The InChIKey is IQBZCQBIJVBEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrN7O2/c5-2-6-1-11(10-2)3-7-4(9-8-3)12(13)14/h1H,(H,7,8,9).
What are the key properties of 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole has a molecular weight of 260.01 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 12649248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).