5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C25H26FN3O2 — CID 90194830

IUPAC5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cc4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C25H26FN3O2/c1-14-9-15(2)24(16(3)10-14)25-22(30)11-19(12-23(25)31)17(4)29-13-21(27-28-29)18-5-7-20(26)8-6-18/h5-10,13,17,19,30H,11-12H2,1-4H3
InChIKeyFTRZXMYPWSTZAC-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.52
Rot. Bonds4

About 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90194830) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90194830
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cc4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C25H26FN3O2/c1-14-9-15(2)24(16(3)10-14)25-22(30)11-19(12-23(25)31)17(4)29-13-21(27-28-29)18-5-7-20(26)8-6-18/h5-10,13,17,19,30H,11-12H2,1-4H3
InChIKeyFTRZXMYPWSTZAC-UHFFFAOYSA-N
XLogP5.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90194830) is 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(C(C)n3cc(-c4ccc(F)cc4)nn3)CC2=O)c(C)c1.
What is the InChIKey of 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is FTRZXMYPWSTZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-14-9-15(2)24(16(3)10-14)25-22(30)11-19(12-23(25)31)17(4)29-13-21(27-28-29)18-5-7-20(26)8-6-18/h5-10,13,17,19,30H,11-12H2,1-4H3.
What are the key properties of 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 419.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90194830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).