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

C12H9ClF3N3O2 — CID 62581074

IUPAC1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2Cl)nn1)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c13-8-3-1-2-4-10(8)21-6-5-19-7-9(17-18-19)11(20)12(14,15)16/h1-4,7H,5-6H2
InChIKeyFKYYHZGSKRUXOT-UHFFFAOYSA-N
MW319.67 g/mol
LogP2.76
Rot. Bonds5

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

1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62581074) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62581074
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(CCOc2ccccc2Cl)nn1)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c13-8-3-1-2-4-10(8)21-6-5-19-7-9(17-18-19)11(20)12(14,15)16/h1-4,7H,5-6H2
InChIKeyFKYYHZGSKRUXOT-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
2-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 55066947
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
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
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
1-[2-(2-bromophenoxy)ethyl]triazole-4-carbohydrazide
CID 63574657
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
CID 62580885
1-[2-[2-(hydroxymethyl)phenoxy]ethyl]triazole-4-carbohydrazide
CID 63679833

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62581074) is 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cn(CCOc2ccccc2Cl)nn1)C(F)(F)F.
What is the InChIKey of 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is FKYYHZGSKRUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c13-8-3-1-2-4-10(8)21-6-5-19-7-9(17-18-19)11(20)12(14,15)16/h1-4,7H,5-6H2.
What are the key properties of 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 319.67 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62581074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).