5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C7H4BrN5O5 — CID 103098307

IUPAC5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2nc([N+](=O)[O-])nc2Br)on1
InChIInChI=1S/C7H4BrN5O5/c8-6-9-7(13(16)17)10-12(6)2-3-1-4(5(14)15)11-18-3/h1H,2H2,(H,14,15)
InChIKeyJKDSIMRJAJLJRA-UHFFFAOYSA-N
MW318.04 g/mol
LogP0.68
Rot. Bonds4

About 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103098307) has the molecular formula C7H4BrN5O5 and a molecular weight of 318.04 g/mol. Its IUPAC name is 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103098307
Molecular FormulaC7H4BrN5O5
Molecular Weight318.04 g/mol
Exact Mass316.94
IUPAC Name5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2nc([N+](=O)[O-])nc2Br)on1
InChIInChI=1S/C7H4BrN5O5/c8-6-9-7(13(16)17)10-12(6)2-3-1-4(5(14)15)11-18-3/h1H,2H2,(H,14,15)
InChIKeyJKDSIMRJAJLJRA-UHFFFAOYSA-N
XLogP0.68
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.04
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 103098307) is 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(Cn2nc([N+](=O)[O-])nc2Br)on1.
What is the InChIKey of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is JKDSIMRJAJLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN5O5/c8-6-9-7(13(16)17)10-12(6)2-3-1-4(5(14)15)11-18-3/h1H,2H2,(H,14,15).
What are the key properties of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 318.04 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103098307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).