4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one

C12H19N3O3 — CID 121357463

IUPAC4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one
SMILESCC(=O)CCOCCn1cc(CCC(C)=O)nn1
InChIInChI=1S/C12H19N3O3/c1-10(16)3-4-12-9-15(14-13-12)6-8-18-7-5-11(2)17/h9H,3-8H2,1-2H3
InChIKeyPKGVKOPODWIWMU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.80
Rot. Bonds9

About 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one

4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one (PubChem CID 121357463) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one
PubChem CID121357463
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one
SMILESCC(=O)CCOCCn1cc(CCC(C)=O)nn1
InChIInChI=1S/C12H19N3O3/c1-10(16)3-4-12-9-15(14-13-12)6-8-18-7-5-11(2)17/h9H,3-8H2,1-2H3
InChIKeyPKGVKOPODWIWMU-UHFFFAOYSA-N
XLogP0.80
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one?
The IUPAC name of 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one (CID 121357463) is 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one.
What is the SMILES notation for 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one?
The canonical SMILES for 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one is CC(=O)CCOCCn1cc(CCC(C)=O)nn1.
What is the InChIKey of 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one?
The InChIKey is PKGVKOPODWIWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-10(16)3-4-12-9-15(14-13-12)6-8-18-7-5-11(2)17/h9H,3-8H2,1-2H3.
What are the key properties of 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one?
4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one has a molecular weight of 253.30 g/mol, XLogP of 0.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-oxobutoxy)ethyl]triazol-4-yl]butan-2-one is sourced from PubChem (CID 121357463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).