2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone

C13H18F3N3O — CID 105111466

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCCn1ncnc1CC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O/c1-2-19-12(17-8-18-19)7-11(20)9-3-5-10(6-4-9)13(14,15)16/h8-10H,2-7H2,1H3
InChIKeyJHMQIKKTJWJEQI-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone

2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 105111466) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID105111466
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCCn1ncnc1CC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N3O/c1-2-19-12(17-8-18-19)7-11(20)9-3-5-10(6-4-9)13(14,15)16/h8-10H,2-7H2,1H3
InChIKeyJHMQIKKTJWJEQI-UHFFFAOYSA-N
XLogP2.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 112680629
1-(3-aminocyclopentyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 116587159
1-(4-tert-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744289
1-(1,4-dimethylpiperazin-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 79659230
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
(1-ethyl-4-methoxypyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105133074
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-cyclobutyl-2-(1-ethylimidazol-2-yl)ethanone
CID 79744561
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)piperidine
CID 106780142

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone (CID 105111466) is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone is CCn1ncnc1CC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is JHMQIKKTJWJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-19-12(17-8-18-19)7-11(20)9-3-5-10(6-4-9)13(14,15)16/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 289.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 105111466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).