1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one

C10H16BrN3O2 — CID 106461716

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
SMILESCCOC(C(=O)c1c(Br)nnn1C)C(C)C
InChIInChI=1S/C10H16BrN3O2/c1-5-16-9(6(2)3)8(15)7-10(11)12-13-14(7)4/h6,9H,5H2,1-4H3
InChIKeyBLINRWGEJGQFSP-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.82
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one

1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one (PubChem CID 106461716) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
PubChem CID106461716
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one
SMILESCCOC(C(=O)c1c(Br)nnn1C)C(C)C
InChIInChI=1S/C10H16BrN3O2/c1-5-16-9(6(2)3)8(15)7-10(11)12-13-14(7)4/h6,9H,5H2,1-4H3
InChIKeyBLINRWGEJGQFSP-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one (CID 106461716) is 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one is CCOC(C(=O)c1c(Br)nnn1C)C(C)C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one?
The InChIKey is BLINRWGEJGQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-5-16-9(6(2)3)8(15)7-10(11)12-13-14(7)4/h6,9H,5H2,1-4H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one has a molecular weight of 290.16 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxy-3-methylbutan-1-one is sourced from PubChem (CID 106461716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).