ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate

C5H7N3O3 — CID 12937514

IUPACethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)c1n[nH][nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-2-11-5(10)3-4(9)7-8-6-3/h2H2,1H3,(H2,6,7,8,9)
InChIKeyXLXALEMGVGAONO-UHFFFAOYSA-N
MW157.13 g/mol
LogP-0.73
Rot. Bonds2

About ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate

ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate (PubChem CID 12937514) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate
PubChem CID12937514
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Nameethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate
SMILESCCOC(=O)c1n[nH][nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-2-11-5(10)3-4(9)7-8-6-3/h2H2,1H3,(H2,6,7,8,9)
InChIKeyXLXALEMGVGAONO-UHFFFAOYSA-N
XLogP-0.73
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate (CID 12937514) is ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate is CCOC(=O)c1n[nH][nH]c1=O.
What is the InChIKey of ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate?
The InChIKey is XLXALEMGVGAONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-2-11-5(10)3-4(9)7-8-6-3/h2H2,1H3,(H2,6,7,8,9).
What are the key properties of ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate?
ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate has a molecular weight of 157.13 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate is sourced from PubChem (CID 12937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).