1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H14F3N3O2 — CID 114496931

IUPAC1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC(O)(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O2/c1-3-9(18,4-2)6-16-5-7(14-15-16)8(17)10(11,12)13/h5,18H,3-4,6H2,1-2H3
InChIKeyAOMCQGXSAAAAHC-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.57
Rot. Bonds5

About 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 114496931) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID114496931
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCC(O)(CC)Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O2/c1-3-9(18,4-2)6-16-5-7(14-15-16)8(17)10(11,12)13/h5,18H,3-4,6H2,1-2H3
InChIKeyAOMCQGXSAAAAHC-UHFFFAOYSA-N
XLogP1.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
CID 64566160
1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 65097564
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62582142
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 114496931) is 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCC(O)(CC)Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is AOMCQGXSAAAAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-3-9(18,4-2)6-16-5-7(14-15-16)8(17)10(11,12)13/h5,18H,3-4,6H2,1-2H3.
What are the key properties of 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 265.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 114496931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).