2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid

C11H10N4O3 — CID 77013475

IUPAC2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O3/c16-11(17)8-18-13-7-9-6-12-15(14-9)10-4-2-1-3-5-10/h1-7H,8H2,(H,16,17)
InChIKeyXZMRDJDFSTXTFR-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.70
Rot. Bonds5

About 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid

2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid (PubChem CID 77013475) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid
PubChem CID77013475
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O3/c16-11(17)8-18-13-7-9-6-12-15(14-9)10-4-2-1-3-5-10/h1-7H,8H2,(H,16,17)
InChIKeyXZMRDJDFSTXTFR-UHFFFAOYSA-N
XLogP0.70
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid (CID 77013475) is 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid?
The InChIKey is XZMRDJDFSTXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-11(17)8-18-13-7-9-6-12-15(14-9)10-4-2-1-3-5-10/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid?
2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid has a molecular weight of 246.23 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyltriazol-4-yl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).