2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one

C9H15N3O2 — CID 114686229

IUPAC2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCOC(CC)C(=O)c1cnnn1C
InChIInChI=1S/C9H15N3O2/c1-4-8(14-5-2)9(13)7-6-10-11-12(7)3/h6,8H,4-5H2,1-3H3
InChIKeyYMKBSFNKEUASPB-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.81
Rot. Bonds5

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

2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one (PubChem CID 114686229) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one.

Molecular Properties

Compound Name2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one
PubChem CID114686229
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one
SMILESCCOC(CC)C(=O)c1cnnn1C
InChIInChI=1S/C9H15N3O2/c1-4-8(14-5-2)9(13)7-6-10-11-12(7)3/h6,8H,4-5H2,1-3H3
InChIKeyYMKBSFNKEUASPB-UHFFFAOYSA-N
XLogP0.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one?
The IUPAC name of 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one (CID 114686229) is 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one.
What is the SMILES notation for 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one?
The canonical SMILES for 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one is CCOC(CC)C(=O)c1cnnn1C.
What is the InChIKey of 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one?
The InChIKey is YMKBSFNKEUASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-8(14-5-2)9(13)7-6-10-11-12(7)3/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one?
2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one has a molecular weight of 197.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(3-methyltriazol-4-yl)butan-1-one is sourced from PubChem (CID 114686229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).