1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one

C11H19N3O — CID 13399240

IUPAC1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-10(2,3)9(15)8-7-14(13-12-8)11(4,5)6/h7H,1-6H3
InChIKeyDUEOIWHBMZHWIT-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.26
Rot. Bonds1

About 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one

1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 13399240) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one
PubChem CID13399240
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C11H19N3O/c1-10(2,3)9(15)8-7-14(13-12-8)11(4,5)6/h7H,1-6H3
InChIKeyDUEOIWHBMZHWIT-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one (CID 13399240) is 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is DUEOIWHBMZHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-10(2,3)9(15)8-7-14(13-12-8)11(4,5)6/h7H,1-6H3.
What are the key properties of 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one?
1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 209.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltriazol-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 13399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).