3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one

C11H19N3O2 — CID 116747050

IUPAC3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1ncnn1C
InChIInChI=1S/C11H19N3O2/c1-5-11(3,16-6-2)9(15)7-10-12-8-13-14(10)4/h8H,5-7H2,1-4H3
InChIKeyIMAUPTWSVSLLSA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.13
Rot. Bonds6

About 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one

3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (PubChem CID 116747050) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.

Molecular Properties

Compound Name3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
PubChem CID116747050
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1ncnn1C
InChIInChI=1S/C11H19N3O2/c1-5-11(3,16-6-2)9(15)7-10-12-8-13-14(10)4/h8H,5-7H2,1-4H3
InChIKeyIMAUPTWSVSLLSA-UHFFFAOYSA-N
XLogP1.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
3-(diethylamino)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79064365
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973062
3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-(2-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116746879
3-ethoxy-1-(furan-3-yl)-3-methylpentan-2-one
CID 116746851
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103458861
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The IUPAC name of 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one (CID 116747050) is 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one.
What is the SMILES notation for 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The canonical SMILES for 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is CCOC(C)(CC)C(=O)Cc1ncnn1C.
What is the InChIKey of 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
The InChIKey is IMAUPTWSVSLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-11(3,16-6-2)9(15)7-10-12-8-13-14(10)4/h8H,5-7H2,1-4H3.
What are the key properties of 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one?
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one is sourced from PubChem (CID 116747050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).