1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone

C9H12F3N3O3S — CID 65097564

IUPAC1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)CCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O3S/c1-2-19(17,18)5-3-4-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAUJNYKUSNLMTFR-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.85
Rot. Bonds6

About 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 65097564) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID65097564
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)CCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O3S/c1-2-19(17,18)5-3-4-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAUJNYKUSNLMTFR-UHFFFAOYSA-N
XLogP0.85
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
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-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
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-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
2,2,2-trifluoro-1-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazol-4-yl]ethanone
CID 62582335
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 65097564) is 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCS(=O)(=O)CCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is AUJNYKUSNLMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-2-19(17,18)5-3-4-15-6-7(13-14-15)8(16)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 299.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 65097564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).