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

C12H17N5O6S — CID 158342933

IUPAC[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC(n3cc(CCCCO)nn3)=CC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C12H17N5O6S/c18-4-2-1-3-9-6-16(14-13-9)10-5-11-8-15(7-10)12(19)17(11)23-24(20,21)22/h5-6,11,18H,1-4,7-8H2,(H,20,21,22)
InChIKeyHQHJELKZLWWYNS-UHFFFAOYSA-N
MW359.36 g/mol
LogP-0.71
Rot. Bonds7

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

[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (PubChem CID 158342933) has the molecular formula C12H17N5O6S and a molecular weight of 359.36 g/mol. Its IUPAC name is [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
PubChem CID158342933
Molecular FormulaC12H17N5O6S
Molecular Weight359.36 g/mol
Exact Mass359.09
IUPAC Name[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILESO=C1N2CC(n3cc(CCCCO)nn3)=CC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C12H17N5O6S/c18-4-2-1-3-9-6-16(14-13-9)10-5-11-8-15(7-10)12(19)17(11)23-24(20,21)22/h5-6,11,18H,1-4,7-8H2,(H,20,21,22)
InChIKeyHQHJELKZLWWYNS-UHFFFAOYSA-N
XLogP-0.71
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The IUPAC name of [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate (CID 158342933) is [3-[4-(4-hydroxybutyl)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-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The canonical SMILES for [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is O=C1N2CC(n3cc(CCCCO)nn3)=CC(C2)N1OS(=O)(=O)O.
What is the InChIKey of [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
The InChIKey is HQHJELKZLWWYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O6S/c18-4-2-1-3-9-6-16(14-13-9)10-5-11-8-15(7-10)12(19)17(11)23-24(20,21)22/h5-6,11,18H,1-4,7-8H2,(H,20,21,22).
What are the key properties of [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate?
[3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate has a molecular weight of 359.36 g/mol, XLogP of -0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-hydroxybutyl)triazol-1-yl]-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate is sourced from PubChem (CID 158342933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).