2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate

C11H9N4O3- — CID 4109780

IUPAC2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=Nn1cnnc1
InChIInChI=1S/C11H10N4O3/c16-11(17)6-18-10-4-2-1-3-9(10)5-14-15-7-12-13-8-15/h1-5,7-8H,6H2,(H,16,17)/p-1
InChIKeyYKAFQSJTOCVZAS-UHFFFAOYSA-M
MW245.22 g/mol
LogP-0.71
Rot. Bonds5

About 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate

2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate (PubChem CID 4109780) has the molecular formula C11H9N4O3- and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate.

Molecular Properties

Compound Name2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
PubChem CID4109780
Molecular FormulaC11H9N4O3-
Molecular Weight245.22 g/mol
Exact Mass245.07
IUPAC Name2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate
SMILESO=C([O-])COc1ccccc1C=Nn1cnnc1
InChIInChI=1S/C11H10N4O3/c16-11(17)6-18-10-4-2-1-3-9(10)5-14-15-7-12-13-8-15/h1-5,7-8H,6H2,(H,16,17)/p-1
InChIKeyYKAFQSJTOCVZAS-UHFFFAOYSA-M
XLogP-0.71
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-(2-methylpropoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 124605391
1-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2226105
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
CID 6862254
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7728533
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
[2-(1,2,4-triazol-4-yliminomethyl)phenyl] 2-bromobenzoate
CID 1219958
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3598940
1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3254716
1-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2274500
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate?
The IUPAC name of 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate (CID 4109780) is 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate.
What is the SMILES notation for 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate?
The canonical SMILES for 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate is O=C([O-])COc1ccccc1C=Nn1cnnc1.
What is the InChIKey of 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate?
The InChIKey is YKAFQSJTOCVZAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N4O3/c16-11(17)6-18-10-4-2-1-3-9(10)5-14-15-7-12-13-8-15/h1-5,7-8H,6H2,(H,16,17)/p-1.
What are the key properties of 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate?
2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate has a molecular weight of 245.22 g/mol, XLogP of -0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-triazol-4-yliminomethyl)phenoxy]acetate is sourced from PubChem (CID 4109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).