4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one

C15H27N3O3 — CID 167447960

IUPAC4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
SMILESCCCOCCOCCn1cc(CCC(=O)C(C)C)nn1
InChIInChI=1S/C15H27N3O3/c1-4-8-20-10-11-21-9-7-18-12-14(16-17-18)5-6-15(19)13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyZEPUGPMJVBYFMP-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.88
Rot. Bonds12

About 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one

4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one (PubChem CID 167447960) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
PubChem CID167447960
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
SMILESCCCOCCOCCn1cc(CCC(=O)C(C)C)nn1
InChIInChI=1S/C15H27N3O3/c1-4-8-20-10-11-21-9-7-18-12-14(16-17-18)5-6-15(19)13(2)3/h12-13H,4-11H2,1-3H3
InChIKeyZEPUGPMJVBYFMP-UHFFFAOYSA-N
XLogP1.88
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.88
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-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
4-methyl-1-[4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentan-3-one
CID 154684338
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
1-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one;ethane
CID 155711129
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one?
The IUPAC name of 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one (CID 167447960) is 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one is CCCOCCOCCn1cc(CCC(=O)C(C)C)nn1.
What is the InChIKey of 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one?
The InChIKey is ZEPUGPMJVBYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-8-20-10-11-21-9-7-18-12-14(16-17-18)5-6-15(19)13(2)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one?
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one has a molecular weight of 297.40 g/mol, XLogP of 1.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one is sourced from PubChem (CID 167447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).