2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one

C9H15N3O2 — CID 114686259

IUPAC2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCC(C)(OC)C(=O)c1cnnn1C
InChIInChI=1S/C9H15N3O2/c1-5-9(2,14-4)8(13)7-6-10-11-12(7)3/h6H,5H2,1-4H3
InChIKeyYCQWOAYFDKCMEA-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.81
Rot. Bonds4

About 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one

2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one (PubChem CID 114686259) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
PubChem CID114686259
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCC(C)(OC)C(=O)c1cnnn1C
InChIInChI=1S/C9H15N3O2/c1-5-9(2,14-4)8(13)7-6-10-11-12(7)3/h6H,5H2,1-4H3
InChIKeyYCQWOAYFDKCMEA-UHFFFAOYSA-N
XLogP0.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one?
The IUPAC name of 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one (CID 114686259) is 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one is CCC(C)(OC)C(=O)c1cnnn1C.
What is the InChIKey of 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one?
The InChIKey is YCQWOAYFDKCMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-9(2,14-4)8(13)7-6-10-11-12(7)3/h6H,5H2,1-4H3.
What are the key properties of 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one?
2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one has a molecular weight of 197.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-1-(3-methyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 114686259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).