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

C24H24FN3O2 — CID 90194897

IUPAC5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cccc(F)c4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H24FN3O2/c1-14-7-15(2)23(16(3)8-14)24-21(29)9-17(10-22(24)30)12-28-13-20(26-27-28)18-5-4-6-19(25)11-18/h4-8,11,13,17,29H,9-10,12H2,1-3H3
InChIKeyKCCCPLMLVYRRIF-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.96
Rot. Bonds4

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

5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90194897) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90194897
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cccc(F)c4)nn3)CC2=O)c(C)c1
InChIInChI=1S/C24H24FN3O2/c1-14-7-15(2)23(16(3)8-14)24-21(29)9-17(10-22(24)30)12-28-13-20(26-27-28)18-5-4-6-19(25)11-18/h4-8,11,13,17,29H,9-10,12H2,1-3H3
InChIKeyKCCCPLMLVYRRIF-UHFFFAOYSA-N
XLogP4.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-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-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90194897) is 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(Cn3cc(-c4cccc(F)c4)nn3)CC2=O)c(C)c1.
What is the InChIKey of 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is KCCCPLMLVYRRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-14-7-15(2)23(16(3)8-14)24-21(29)9-17(10-22(24)30)12-28-13-20(26-27-28)18-5-4-6-19(25)11-18/h4-8,11,13,17,29H,9-10,12H2,1-3H3.
What are the key properties of 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 405.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).