[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate

C11H9FN4O2 — CID 13163328

IUPAC[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cnn(-c2ccccc2F)n1
InChIInChI=1S/C11H9FN4O2/c1-8(17)18-14-7-9-6-13-16(15-9)11-5-3-2-4-10(11)12/h2-7H,1H3/b14-7+
InChIKeyAYDHNWIPDYFRAC-VGOFMYFVSA-N
MW248.22 g/mol
LogP1.30
Rot. Bonds3

About [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate

[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate (PubChem CID 13163328) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate
PubChem CID13163328
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cnn(-c2ccccc2F)n1
InChIInChI=1S/C11H9FN4O2/c1-8(17)18-14-7-9-6-13-16(15-9)11-5-3-2-4-10(11)12/h2-7H,1H3/b14-7+
InChIKeyAYDHNWIPDYFRAC-VGOFMYFVSA-N
XLogP1.30
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate (CID 13163328) is [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate is CC(=O)O/N=C/c1cnn(-c2ccccc2F)n1.
What is the InChIKey of [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate?
The InChIKey is AYDHNWIPDYFRAC-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H9FN4O2/c1-8(17)18-14-7-9-6-13-16(15-9)11-5-3-2-4-10(11)12/h2-7H,1H3/b14-7+.
What are the key properties of [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate?
[(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate has a molecular weight of 248.22 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2-fluorophenyl)triazol-4-yl]methylideneamino] acetate is sourced from PubChem (CID 13163328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).