[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate

C11H10N4O2 — CID 134912333

IUPAC[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O2/c1-9(16)17-13-8-10-7-12-15(14-10)11-5-3-2-4-6-11/h2-8H,1H3/b13-8+
InChIKeyIHIGVPUQQWDZPS-MDWZMJQESA-N
MW230.23 g/mol
LogP1.16
Rot. Bonds3

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

[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate (PubChem CID 134912333) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate
PubChem CID134912333
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate
SMILESCC(=O)O/N=C/c1cnn(-c2ccccc2)n1
InChIInChI=1S/C11H10N4O2/c1-9(16)17-13-8-10-7-12-15(14-10)11-5-3-2-4-6-11/h2-8H,1H3/b13-8+
InChIKeyIHIGVPUQQWDZPS-MDWZMJQESA-N
XLogP1.16
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.16
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-phenyltriazol-4-yl)methylideneamino] acetate?
The IUPAC name of [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate (CID 134912333) is [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate.
What is the SMILES notation for [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate?
The canonical SMILES for [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate is CC(=O)O/N=C/c1cnn(-c2ccccc2)n1.
What is the InChIKey of [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate?
The InChIKey is IHIGVPUQQWDZPS-MDWZMJQESA-N. The full InChI is InChI=1S/C11H10N4O2/c1-9(16)17-13-8-10-7-12-15(14-10)11-5-3-2-4-6-11/h2-8H,1H3/b13-8+.
What are the key properties of [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate?
[(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate has a molecular weight of 230.23 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-phenyltriazol-4-yl)methylideneamino] acetate is sourced from PubChem (CID 134912333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).