ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate

C13H14N4O3 — CID 25199306

IUPACethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(N)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C13H14N4O3/c1-2-20-11(18)8-10-15-13(14)17(16-10)12(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16)
InChIKeyLCIORYVDGUICRT-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.65
Rot. Bonds4

About ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate

ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate (PubChem CID 25199306) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate
PubChem CID25199306
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(N)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C13H14N4O3/c1-2-20-11(18)8-10-15-13(14)17(16-10)12(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16)
InChIKeyLCIORYVDGUICRT-UHFFFAOYSA-N
XLogP0.65
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate (CID 25199306) is ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1nc(N)n(C(=O)c2ccccc2)n1.
What is the InChIKey of ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is LCIORYVDGUICRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-20-11(18)8-10-15-13(14)17(16-10)12(19)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate?
ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 274.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-1-benzoyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 25199306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).