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

C14H19N5O3 — CID 159557346

IUPAC6-methyl-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)N3C)nn1
InChIInChI=1S/C14H19N5O3/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2/h5,8,10H,3-4,6-7,9H2,1-2H3
InChIKeyRVSVWHRAYQWAKO-UHFFFAOYSA-N
MW305.34 g/mol
LogP0.48
Rot. Bonds6

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

6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 159557346) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID159557346
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name6-methyl-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)N3C)nn1
InChIInChI=1S/C14H19N5O3/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2/h5,8,10H,3-4,6-7,9H2,1-2H3
InChIKeyRVSVWHRAYQWAKO-UHFFFAOYSA-N
XLogP0.48
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-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 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 159557346) is 6-methyl-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-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 6-methyl-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)N3C)nn1.
What is the InChIKey of 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is RVSVWHRAYQWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-3-4-22-9-13(20)12-8-19(16-15-12)11-5-10-6-18(7-11)14(21)17(10)2/h5,8,10H,3-4,6-7,9H2,1-2H3.
What are the key properties of 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 305.34 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(2-propoxyacetyl)triazol-1-yl]-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 159557346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).