1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid

C11H10N4O5 — CID 135058241

IUPAC1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H10N4O5/c16-10(6-14-5-9(11(17)18)12-13-14)7-1-3-8(4-2-7)15(19)20/h1-5,10,16H,6H2,(H,17,18)/t10-/m0/s1
InChIKeyOQSSDWOXVZYQLN-JTQLQIEISA-N
MW278.22 g/mol
LogP0.62
Rot. Bonds5

About 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid

1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid (PubChem CID 135058241) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid
PubChem CID135058241
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C11H10N4O5/c16-10(6-14-5-9(11(17)18)12-13-14)7-1-3-8(4-2-7)15(19)20/h1-5,10,16H,6H2,(H,17,18)/t10-/m0/s1
InChIKeyOQSSDWOXVZYQLN-JTQLQIEISA-N
XLogP0.62
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
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 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid (CID 135058241) is 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(C[C@H](O)c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is OQSSDWOXVZYQLN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10N4O5/c16-10(6-14-5-9(11(17)18)12-13-14)7-1-3-8(4-2-7)15(19)20/h1-5,10,16H,6H2,(H,17,18)/t10-/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid?
1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 278.22 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 135058241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).