1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one

C12H21N3O3 — CID 177087396

IUPAC1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCOCCn1nncc1CO
InChIInChI=1S/C12H21N3O3/c1-12(2,3)11(17)4-6-18-7-5-15-10(9-16)8-13-14-15/h8,16H,4-7,9H2,1-3H3
InChIKeyJFWROWWKRSIVDW-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.79
Rot. Bonds7

About 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one

1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one (PubChem CID 177087396) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one
PubChem CID177087396
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCOCCn1nncc1CO
InChIInChI=1S/C12H21N3O3/c1-12(2,3)11(17)4-6-18-7-5-15-10(9-16)8-13-14-15/h8,16H,4-7,9H2,1-3H3
InChIKeyJFWROWWKRSIVDW-UHFFFAOYSA-N
XLogP0.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.79
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one (CID 177087396) is 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCOCCn1nncc1CO.
What is the InChIKey of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one?
The InChIKey is JFWROWWKRSIVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)11(17)4-6-18-7-5-15-10(9-16)8-13-14-15/h8,16H,4-7,9H2,1-3H3.
What are the key properties of 1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one?
1-[2-[5-(hydroxymethyl)triazol-1-yl]ethoxy]-4,4-dimethylpentan-3-one has a molecular weight of 255.32 g/mol, XLogP of 0.79, 7 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]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 177087396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).