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

C11H15N7O7S — CID 139329405

IUPAC[3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESNCCONC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C11H15N7O7S/c12-1-2-24-14-10(19)9-6-17(15-13-9)7-3-8-5-16(4-7)11(20)18(8)25-26(21,22)23/h3,6,8H,1-2,4-5,12H2,(H,14,19)(H,21,22,23)
InChIKeyBHGDWFHJHUAQJN-UHFFFAOYSA-N
MW389.35 g/mol
LogP-2.41
Rot. Bonds7

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

[3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 139329405) has the molecular formula C11H15N7O7S and a molecular weight of 389.35 g/mol. Its IUPAC name is [3-[4-(2-aminoethoxycarbamoyl)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-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID139329405
Molecular FormulaC11H15N7O7S
Molecular Weight389.35 g/mol
Exact Mass389.08
IUPAC Name[3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESNCCONC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1
InChIInChI=1S/C11H15N7O7S/c12-1-2-24-14-10(19)9-6-17(15-13-9)7-3-8-5-16(4-7)11(20)18(8)25-26(21,22)23/h3,6,8H,1-2,4-5,12H2,(H,14,19)(H,21,22,23)
InChIKeyBHGDWFHJHUAQJN-UHFFFAOYSA-N
XLogP-2.41
TPSA182.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-aminoethoxycarbamoyl)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-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 139329405) is [3-[4-(2-aminoethoxycarbamoyl)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-aminoethoxycarbamoyl)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-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is NCCONC(=O)c1cn(C2=CC3CN(C2)C(=O)N3OS(=O)(=O)O)nn1.
What is the InChIKey of [3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is BHGDWFHJHUAQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O7S/c12-1-2-24-14-10(19)9-6-17(15-13-9)7-3-8-5-16(4-7)11(20)18(8)25-26(21,22)23/h3,6,8H,1-2,4-5,12H2,(H,14,19)(H,21,22,23).
What are the key properties of [3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 389.35 g/mol, XLogP of -2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-aminoethoxycarbamoyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 139329405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).