ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate

C9H14N4O3 — CID 63330652

IUPACethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1nncn1C
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyZWAFFELPDDWXBJ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.96
Rot. Bonds4

About ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate

ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate (PubChem CID 63330652) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
PubChem CID63330652
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1nncn1C
InChIInChI=1S/C9H14N4O3/c1-3-16-9(15)8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyZWAFFELPDDWXBJ-UHFFFAOYSA-N
XLogP-0.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332702
1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 63330192
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylpentanamide
CID 63330537
1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 116508555
ethyl 3-hydroxy-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butanoate
CID 103251262
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
methyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 63332871
N-butyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55201136
2,6-dichloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 63330503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate (CID 63330652) is ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCc1nncn1C.
What is the InChIKey of ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate?
The InChIKey is ZWAFFELPDDWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-16-9(15)8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H,10,14).
What are the key properties of ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate?
ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate has a molecular weight of 226.24 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 63330652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).