6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C13H17N5O4 — CID 160828648

IUPAC6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3O)nn1
InChIInChI=1S/C13H17N5O4/c1-2-3-22-8-12(19)11-7-17(15-14-11)9-4-10-6-16(5-9)13(20)18(10)21/h4,7,10,21H,2-3,5-6,8H2,1H3
InChIKeyJEBWLDCALKXMGF-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.24
Rot. Bonds6

About 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 160828648) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID160828648
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESCCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3O)nn1
InChIInChI=1S/C13H17N5O4/c1-2-3-22-8-12(19)11-7-17(15-14-11)9-4-10-6-16(5-9)13(20)18(10)21/h4,7,10,21H,2-3,5-6,8H2,1H3
InChIKeyJEBWLDCALKXMGF-UHFFFAOYSA-N
XLogP0.24
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 159557346
[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
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 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 160828648) is 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is CCCOCC(=O)c1cn(C2=CC3CN(C2)C(=O)N3O)nn1.
What is the InChIKey of 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is JEBWLDCALKXMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-2-3-22-8-12(19)11-7-17(15-14-11)9-4-10-6-16(5-9)13(20)18(10)21/h4,7,10,21H,2-3,5-6,8H2,1H3.
What are the key properties of 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 307.31 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 160828648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).