5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole

C4H4BrN7O2 — CID 159015425

IUPAC5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole
SMILESBrc1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C2H2BrN3.C2H2N4O2/c3-2-4-1-5-6-2;7-6(8)2-3-1-4-5-2/h1H,(H,4,5,6);1H,(H,3,4,5)
InChIKeyJTAIUQVKHMFLBS-UHFFFAOYSA-N
MW262.03 g/mol
LogP0.28
Rot. Bonds1

About 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole

5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole (PubChem CID 159015425) has the molecular formula C4H4BrN7O2 and a molecular weight of 262.03 g/mol. Its IUPAC name is 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole
PubChem CID159015425
Molecular FormulaC4H4BrN7O2
Molecular Weight262.03 g/mol
Exact Mass260.96
IUPAC Name5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole
SMILESBrc1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1
InChIInChI=1S/C2H2BrN3.C2H2N4O2/c3-2-4-1-5-6-2;7-6(8)2-3-1-4-5-2/h1H,(H,4,5,6);1H,(H,3,4,5)
InChIKeyJTAIUQVKHMFLBS-UHFFFAOYSA-N
XLogP0.28
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.03
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole?
The IUPAC name of 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole (CID 159015425) is 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole is Brc1ncn[nH]1.O=[N+]([O-])c1ncn[nH]1.
What is the InChIKey of 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole?
The InChIKey is JTAIUQVKHMFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2BrN3.C2H2N4O2/c3-2-4-1-5-6-2;7-6(8)2-3-1-4-5-2/h1H,(H,4,5,6);1H,(H,3,4,5).
What are the key properties of 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole?
5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole has a molecular weight of 262.03 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 159015425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).