methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate

C13H14N4O4 — CID 167909307

IUPACmethyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate
SMILESCOC(=O)CONC(=O)c1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C13H14N4O4/c1-8-14-12(16-15-8)9-4-3-5-10(6-9)13(19)17-21-7-11(18)20-2/h3-6H,7H2,1-2H3,(H,17,19)(H,14,15,16)
InChIKeyYSJYRJKOVHBVRR-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.61
Rot. Bonds5

About methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate

methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate (PubChem CID 167909307) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate
PubChem CID167909307
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate
SMILESCOC(=O)CONC(=O)c1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C13H14N4O4/c1-8-14-12(16-15-8)9-4-3-5-10(6-9)13(19)17-21-7-11(18)20-2/h3-6H,7H2,1-2H3,(H,17,19)(H,14,15,16)
InChIKeyYSJYRJKOVHBVRR-UHFFFAOYSA-N
XLogP0.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate?
The IUPAC name of methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate (CID 167909307) is methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate.
What is the SMILES notation for methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate?
The canonical SMILES for methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate is COC(=O)CONC(=O)c1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate?
The InChIKey is YSJYRJKOVHBVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-14-12(16-15-8)9-4-3-5-10(6-9)13(19)17-21-7-11(18)20-2/h3-6H,7H2,1-2H3,(H,17,19)(H,14,15,16).
What are the key properties of methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate?
methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate has a molecular weight of 290.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate is sourced from PubChem (CID 167909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).