methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate

C7H9N3O3 — CID 124603306

IUPACmethyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2n[nH]c(=O)n21
InChIInChI=1S/C7H9N3O3/c1-13-6(11)4-2-3-5-8-9-7(12)10(4)5/h4H,2-3H2,1H3,(H,9,12)/t4-/m0/s1
InChIKeyISNSDYAWZYNNHY-BYPYZUCNSA-N
MW183.17 g/mol
LogP-0.77
Rot. Bonds1

About methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate

methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate (PubChem CID 124603306) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
PubChem CID124603306
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Namemethyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2n[nH]c(=O)n21
InChIInChI=1S/C7H9N3O3/c1-13-6(11)4-2-3-5-8-9-7(12)10(4)5/h4H,2-3H2,1H3,(H,9,12)/t4-/m0/s1
InChIKeyISNSDYAWZYNNHY-BYPYZUCNSA-N
XLogP-0.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The IUPAC name of methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate (CID 124603306) is methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate.
What is the SMILES notation for methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The canonical SMILES for methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate is COC(=O)[C@@H]1CCc2n[nH]c(=O)n21.
What is the InChIKey of methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
The InChIKey is ISNSDYAWZYNNHY-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-13-6(11)4-2-3-5-8-9-7(12)10(4)5/h4H,2-3H2,1H3,(H,9,12)/t4-/m0/s1.
What are the key properties of methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate?
methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate has a molecular weight of 183.17 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate is sourced from PubChem (CID 124603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).