1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one

C11H19N3O3 — CID 166119527

IUPAC1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COCCn1nncc1CO
InChIInChI=1S/C11H19N3O3/c1-11(2,3)10(16)8-17-5-4-14-9(7-15)6-12-13-14/h6,15H,4-5,7-8H2,1-3H3
InChIKeyVQKQIDWAENXMDK-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.40
Rot. Bonds6

About 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one

1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one (PubChem CID 166119527) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one
PubChem CID166119527
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COCCn1nncc1CO
InChIInChI=1S/C11H19N3O3/c1-11(2,3)10(16)8-17-5-4-14-9(7-15)6-12-13-14/h6,15H,4-5,7-8H2,1-3H3
InChIKeyVQKQIDWAENXMDK-UHFFFAOYSA-N
XLogP0.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one
CID 177087396
1-[5-(hydroxymethyl)triazol-1-yl]-4,4-dimethylpentan-3-one
CID 177087440
[3-(2-methoxyethyl)triazol-4-yl]methanol
CID 112757669
[3-(3-fluoropropyl)triazol-4-yl]methanol
CID 130566339
(3-methyltriazol-4-yl)methanol
CID 12654348
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
3,3-dimethyl-1-(2-propan-2-yloxyethoxy)butan-2-one
CID 43799168
ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
CID 166119301
2-methoxy-1-[3-(2-methoxyethyl)triazol-4-yl]ethanone
CID 165457733
6-[5-(2-methoxyethyl)triazol-1-yl]hexan-2-one
CID 167512912
methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate
CID 124676407
2-[2-(5-prop-1-en-2-yltriazol-1-yl)ethoxy]ethanol
CID 66745174

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one (CID 166119527) is 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COCCn1nncc1CO.
What is the InChIKey of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one?
The InChIKey is VQKQIDWAENXMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,3)10(16)8-17-5-4-14-9(7-15)6-12-13-14/h6,15H,4-5,7-8H2,1-3H3.
What are the key properties of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one?
1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one has a molecular weight of 241.29 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 166119527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).