ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate

C12H11N3O4 — CID 134909833

IUPACethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)9-11(17)15(14-13-9)10(16)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3
InChIKeyNSRWAGCELDMZDL-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.44
Rot. Bonds3

About ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate

ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate (PubChem CID 134909833) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
PubChem CID134909833
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)9-11(17)15(14-13-9)10(16)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3
InChIKeyNSRWAGCELDMZDL-UHFFFAOYSA-N
XLogP0.44
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-benzyl-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 2748772
methyl-N-benzoylmalonamate
CID 11345054
Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
Ethyl 3-benzamido-2-diazo-3-oxopropanoate
CID 86217957
Propanedioic acid, (benzoylhydrazono)-, dimethyl ester
CID 570080
Propanedioic acid, (benzoylhydrazono)-, ethyl methyl ester
CID 9602512
Ethyl 3-(2-benzoylhydrazinyl)-3-oxopropanoate
CID 2748708
Ethyl 3-[amino(benzoyl)amino]propanoate
CID 67653591
Ethyl 6-(benzoylamino)-3,4-dihydro-5-methyl-3-oxo-2-pyrazinecarboxylate
CID 68005333
methyl N-amino-N-benzoylcarbamate
CID 69339963
Ethyl 2-benzoyl-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 139607119
[Amino(benzoyl)carbamoyl] propanoate
CID 174998704

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate (CID 134909833) is ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is NSRWAGCELDMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(18)9-11(17)15(14-13-9)10(16)8-6-4-3-5-7-8/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 261.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 134909833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).