1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid

C9H7BrN4O3 — CID 143930443

IUPAC1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid
SMILESO=C(OO)c1cn(Cc2cccc(Br)n2)nn1
InChIInChI=1S/C9H7BrN4O3/c10-8-3-1-2-6(11-8)4-14-5-7(12-13-14)9(15)17-16/h1-3,5,16H,4H2
InChIKeyDTIIXGHZNLPWAB-UHFFFAOYSA-N
MW299.08 g/mol
LogP1.11
Rot. Bonds3

About 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid

1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid (PubChem CID 143930443) has the molecular formula C9H7BrN4O3 and a molecular weight of 299.08 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid
PubChem CID143930443
Molecular FormulaC9H7BrN4O3
Molecular Weight299.08 g/mol
Exact Mass297.97
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid
SMILESO=C(OO)c1cn(Cc2cccc(Br)n2)nn1
InChIInChI=1S/C9H7BrN4O3/c10-8-3-1-2-6(11-8)4-14-5-7(12-13-14)9(15)17-16/h1-3,5,16H,4H2
InChIKeyDTIIXGHZNLPWAB-UHFFFAOYSA-N
XLogP1.11
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid (CID 143930443) is 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid is O=C(OO)c1cn(Cc2cccc(Br)n2)nn1.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid?
The InChIKey is DTIIXGHZNLPWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O3/c10-8-3-1-2-6(11-8)4-14-5-7(12-13-14)9(15)17-16/h1-3,5,16H,4H2.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid?
1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid has a molecular weight of 299.08 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]triazole-4-carboperoxoic acid is sourced from PubChem (CID 143930443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).