2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one

C12H21N3O2 — CID 114686263

IUPAC2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one
SMILESCCCn1nncc1C(=O)C(C)(CC)OCC
InChIInChI=1S/C12H21N3O2/c1-5-8-15-10(9-13-14-15)11(16)12(4,6-2)17-7-3/h9H,5-8H2,1-4H3
InChIKeyBSFXTVISIFXGMS-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.08
Rot. Bonds7

About 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one

2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one (PubChem CID 114686263) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one
PubChem CID114686263
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one
SMILESCCCn1nncc1C(=O)C(C)(CC)OCC
InChIInChI=1S/C12H21N3O2/c1-5-8-15-10(9-13-14-15)11(16)12(4,6-2)17-7-3/h9H,5-8H2,1-4H3
InChIKeyBSFXTVISIFXGMS-UHFFFAOYSA-N
XLogP2.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one?
The IUPAC name of 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one (CID 114686263) is 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one is CCCn1nncc1C(=O)C(C)(CC)OCC.
What is the InChIKey of 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one?
The InChIKey is BSFXTVISIFXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-8-15-10(9-13-14-15)11(16)12(4,6-2)17-7-3/h9H,5-8H2,1-4H3.
What are the key properties of 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one?
2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one has a molecular weight of 239.32 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-1-(3-propyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 114686263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).