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

C9H15N3O2 — CID 107047079

IUPAC3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCCOC(C)C(=O)Cc1cn(C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-14-7(2)9(13)5-8-6-12(3)11-10-8/h6-7H,4-5H2,1-3H3
InChIKeyHBSALFSRKISITM-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.35
Rot. Bonds5

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

3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one (PubChem CID 107047079) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
PubChem CID107047079
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCCOC(C)C(=O)Cc1cn(C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-14-7(2)9(13)5-8-6-12(3)11-10-8/h6-7H,4-5H2,1-3H3
InChIKeyHBSALFSRKISITM-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-1-ethoxy-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047497
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
(2S)-2-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 107040987
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
4-(ethylamino)-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107061983
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
4-amino-1-(1-methyltriazol-4-yl)-3-phenylbutan-2-one
CID 107061986
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
4-(1-methoxyethoxymethyl)-1-methyltriazole
CID 174763188

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one (CID 107047079) is 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one is CCOC(C)C(=O)Cc1cn(C)nn1.
What is the InChIKey of 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one?
The InChIKey is HBSALFSRKISITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-14-7(2)9(13)5-8-6-12(3)11-10-8/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one?
3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one has a molecular weight of 197.24 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 107047079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).