1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol

C12H23N3O3 — CID 114497647

IUPAC1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
SMILESCCOC(OCC)c1cn(CC(C)(O)CC)nn1
InChIInChI=1S/C12H23N3O3/c1-5-12(4,16)9-15-8-10(13-14-15)11(17-6-2)18-7-3/h8,11,16H,5-7,9H2,1-4H3
InChIKeyASGRYFMZBGJONW-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds8

About 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol

1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol (PubChem CID 114497647) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
PubChem CID114497647
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
SMILESCCOC(OCC)c1cn(CC(C)(O)CC)nn1
InChIInChI=1S/C12H23N3O3/c1-5-12(4,16)9-15-8-10(13-14-15)11(17-6-2)18-7-3/h8,11,16H,5-7,9H2,1-4H3
InChIKeyASGRYFMZBGJONW-UHFFFAOYSA-N
XLogP1.51
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol (CID 114497647) is 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol is CCOC(OCC)c1cn(CC(C)(O)CC)nn1.
What is the InChIKey of 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is ASGRYFMZBGJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-5-12(4,16)9-15-8-10(13-14-15)11(17-6-2)18-7-3/h8,11,16H,5-7,9H2,1-4H3.
What are the key properties of 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol?
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 257.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 114497647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).