ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate

C11H11N3O3 — CID 135741324

IUPACethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11N3O3/c1-2-17-10(15)9-12-11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,16)
InChIKeyDFWQCUMZCKRJKD-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.74
Rot. Bonds3

About ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate

ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate (PubChem CID 135741324) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
PubChem CID135741324
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11N3O3/c1-2-17-10(15)9-12-11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,16)
InChIKeyDFWQCUMZCKRJKD-UHFFFAOYSA-N
XLogP0.74
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate (CID 135741324) is ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
The InChIKey is DFWQCUMZCKRJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-17-10(15)9-12-11(16)14(13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13,16).
What are the key properties of ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate?
ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 135741324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).