[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

C12H16N6O7S — CID 159557347

IUPAC[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESNCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C12H16N6O7S/c13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h3,6,9H,1-2,4-5,7,13H2,(H,21,22,23)
InChIKeyCKCQLPLABNMRMA-UHFFFAOYSA-N
MW388.36 g/mol
LogP-1.87
Rot. Bonds8

About [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 159557347) has the molecular formula C12H16N6O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID159557347
Molecular FormulaC12H16N6O7S
Molecular Weight388.36 g/mol
Exact Mass388.08
IUPAC Name[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESNCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C12H16N6O7S/c13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h3,6,9H,1-2,4-5,7,13H2,(H,21,22,23)
InChIKeyCKCQLPLABNMRMA-UHFFFAOYSA-N
XLogP-1.87
TPSA170.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(2-Aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 139329405
[3-[4-[2-(2-Aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 159557345
6-Methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 159557346
6-Hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 160828648
6-Prop-2-enoxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 160828649

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 159557347) is [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.
What is the SMILES notation for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is NCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1.
What is the InChIKey of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is CKCQLPLABNMRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O7S/c13-1-2-24-7-11(19)10-6-17(15-14-10)8-3-9-5-16(4-8)12(20)18(9)25-26(21,22)23/h3,6,9H,1-2,4-5,7,13H2,(H,21,22,23).
What are the key properties of [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 388.36 g/mol, XLogP of -1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2-aminoethoxy)acetyl]triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 159557347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).