3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one

C11H19N3O2 — CID 116710114

IUPAC3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
SMILESCCOC(C)(C)C(=O)Cc1ncnn1CC
InChIInChI=1S/C11H19N3O2/c1-5-14-10(12-8-13-14)7-9(15)11(3,4)16-6-2/h8H,5-7H2,1-4H3
InChIKeyRNXLHQLORPUKHV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.22
Rot. Bonds6

About 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one

3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one (PubChem CID 116710114) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
PubChem CID116710114
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
SMILESCCOC(C)(C)C(=O)Cc1ncnn1CC
InChIInChI=1S/C11H19N3O2/c1-5-14-10(12-8-13-14)7-9(15)11(3,4)16-6-2/h8H,5-7H2,1-4H3
InChIKeyRNXLHQLORPUKHV-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
3-ethoxy-1-(1-ethylimidazol-2-yl)-3-methylbutan-2-one
CID 116710314
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
2-ethoxy-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 114941761
2-[2-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84667655
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
2-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 115012064
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one?
The IUPAC name of 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one (CID 116710114) is 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one is CCOC(C)(C)C(=O)Cc1ncnn1CC.
What is the InChIKey of 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one?
The InChIKey is RNXLHQLORPUKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-14-10(12-8-13-14)7-9(15)11(3,4)16-6-2/h8H,5-7H2,1-4H3.
What are the key properties of 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one?
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one has a molecular weight of 225.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one is sourced from PubChem (CID 116710114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).