4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol

C24H24F3N3O — CID 135733023

IUPAC4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCn1c(-c2ccc(O)cc2C(F)(F)F)nnc1C12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C24H24F3N3O/c1-30-20(18-8-7-17(31)15-19(18)24(25,26)27)28-29-21(30)23-12-9-22(10-13-23,11-14-23)16-5-3-2-4-6-16/h2-8,15,31H,9-14H2,1H3
InChIKeyHFLJKQBXQZRQMA-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.75
Rot. Bonds3

About 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol

4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol (PubChem CID 135733023) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
PubChem CID135733023
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCn1c(-c2ccc(O)cc2C(F)(F)F)nnc1C12CCC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C24H24F3N3O/c1-30-20(18-8-7-17(31)15-19(18)24(25,26)27)28-29-21(30)23-12-9-22(10-13-23,11-14-23)16-5-3-2-4-6-16/h2-8,15,31H,9-14H2,1H3
InChIKeyHFLJKQBXQZRQMA-UHFFFAOYSA-N
XLogP5.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol (CID 135733023) is 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol is Cn1c(-c2ccc(O)cc2C(F)(F)F)nnc1C12CCC(c3ccccc3)(CC1)CC2.
What is the InChIKey of 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The InChIKey is HFLJKQBXQZRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-30-20(18-8-7-17(31)15-19(18)24(25,26)27)28-29-21(30)23-12-9-22(10-13-23,11-14-23)16-5-3-2-4-6-16/h2-8,15,31H,9-14H2,1H3.
What are the key properties of 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol has a molecular weight of 427.47 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(4-phenyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 135733023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).