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

C14H20F3N3O — CID 105110281

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-9(2)20-13(18-8-19-20)7-12(21)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3
InChIKeySHUULFVCLODAMA-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.34
Rot. Bonds4

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

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 105110281) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID105110281
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H20F3N3O/c1-9(2)20-13(18-8-19-20)7-12(21)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3
InChIKeySHUULFVCLODAMA-UHFFFAOYSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (CID 105110281) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is CC(C)n1ncnc1CC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is SHUULFVCLODAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-9(2)20-13(18-8-19-20)7-12(21)10-4-3-5-11(6-10)14(15,16)17/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 303.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 105110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).