2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one

C10H14F3N3O2 — CID 165496913

IUPAC2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC2C(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3O2/c1-15-5-14-16(9(15)18)8-4-6(17)2-3-7(8)10(11,12)13/h5-8,17H,2-4H2,1H3
InChIKeyHYTRINUVJSNCSL-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.85
Rot. Bonds1

About 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one

2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 165496913) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID165496913
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(C2CC(O)CCC2C(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3O2/c1-15-5-14-16(9(15)18)8-4-6(17)2-3-7(8)10(11,12)13/h5-8,17H,2-4H2,1H3
InChIKeyHYTRINUVJSNCSL-UHFFFAOYSA-N
XLogP0.85
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one (CID 165496913) is 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(C2CC(O)CCC2C(F)(F)F)c1=O.
What is the InChIKey of 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is HYTRINUVJSNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-15-5-14-16(9(15)18)8-4-6(17)2-3-7(8)10(11,12)13/h5-8,17H,2-4H2,1H3.
What are the key properties of 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one?
2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 265.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-2-(trifluoromethyl)cyclohexyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 165496913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).