ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate

C16H14N4O6 — CID 169401310

IUPACethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C16H14N4O6/c1-2-25-16(24)14-13(17-19-18-14)9-4-3-5-10(8-9)15(23)26-20-11(21)6-7-12(20)22/h3-5,8H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyUVVRFFJFLHFYFS-UHFFFAOYSA-N
MW358.31 g/mol
LogP0.87
Rot. Bonds5

About ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate (PubChem CID 169401310) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
PubChem CID169401310
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Nameethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C(=O)ON2C(=O)CCC2=O)c1
InChIInChI=1S/C16H14N4O6/c1-2-25-16(24)14-13(17-19-18-14)9-4-3-5-10(8-9)15(23)26-20-11(21)6-7-12(20)22/h3-5,8H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyUVVRFFJFLHFYFS-UHFFFAOYSA-N
XLogP0.87
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
3-(5-ethoxycarbonyl-2H-triazol-4-yl)-5-iodobenzoic acid
CID 169399771
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate (CID 169401310) is ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(C(=O)ON2C(=O)CCC2=O)c1.
What is the InChIKey of ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate?
The InChIKey is UVVRFFJFLHFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c1-2-25-16(24)14-13(17-19-18-14)9-4-3-5-10(8-9)15(23)26-20-11(21)6-7-12(20)22/h3-5,8H,2,6-7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate has a molecular weight of 358.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).