3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C23H28F5N3 — CID 54582242

IUPAC3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2
InChIInChI=1S/C23H28F5N3/c1-20(24,25)8-5-9-21-10-13-22(14-11-21,15-12-21)19-30-29-18(31(19)2)16-6-3-4-7-17(16)23(26,27)28/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyRJDVDAPIQXMABK-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.92
Rot. Bonds6

About 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54582242) has the molecular formula C23H28F5N3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54582242
Molecular FormulaC23H28F5N3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2
InChIInChI=1S/C23H28F5N3/c1-20(24,25)8-5-9-21-10-13-22(14-11-21,15-12-21)19-30-29-18(31(19)2)16-6-3-4-7-17(16)23(26,27)28/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyRJDVDAPIQXMABK-UHFFFAOYSA-N
XLogP6.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

Mk-0736
CID 22591684
3-(1-Adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 10193044
4-Methyl-3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11682215
5-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)pentan-2-ol
CID 20755103
3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
N-((4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)methyl)propane-1-sulfonamide
CID 54582261
3-(4-(4-fluoropentyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54586091
5-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)pentan-2-one
CID 9823394
4-methyl-3-(4-pentylbicyclo[2.2.2]octan-1-yl)-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 10250720
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
3-(1-Fluoronaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11689246
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 11741200

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54582242) is 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCCC(C)(F)F)(CC1)CC2.
What is the InChIKey of 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is RJDVDAPIQXMABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N3/c1-20(24,25)8-5-9-21-10-13-22(14-11-21,15-12-21)19-30-29-18(31(19)2)16-6-3-4-7-17(16)23(26,27)28/h3-4,6-7H,5,8-15H2,1-2H3.
What are the key properties of 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 441.49 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54582242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).