methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate

C7H10N4O3 — CID 112617333

IUPACmethyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
SMILESCOC(=O)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H10N4O3/c1-14-7(13)6(12)8-3-2-5-9-4-10-11-5/h4H,2-3H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyWKNZPZMKUUHYPJ-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.36
Rot. Bonds3

About methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate

methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate (PubChem CID 112617333) has the molecular formula C7H10N4O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
PubChem CID112617333
Molecular FormulaC7H10N4O3
Molecular Weight198.18 g/mol
Exact Mass198.08
IUPAC Namemethyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
SMILESCOC(=O)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H10N4O3/c1-14-7(13)6(12)8-3-2-5-9-4-10-11-5/h4H,2-3H2,1H3,(H,8,12)(H,9,10,11)
InChIKeyWKNZPZMKUUHYPJ-UHFFFAOYSA-N
XLogP-1.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate?
The IUPAC name of methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate (CID 112617333) is methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate.
What is the SMILES notation for methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate?
The canonical SMILES for methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate is COC(=O)C(=O)NCCc1ncn[nH]1.
What is the InChIKey of methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate?
The InChIKey is WKNZPZMKUUHYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3/c1-14-7(13)6(12)8-3-2-5-9-4-10-11-5/h4H,2-3H2,1H3,(H,8,12)(H,9,10,11).
What are the key properties of methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate?
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate has a molecular weight of 198.18 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate is sourced from PubChem (CID 112617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).