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

C24H32F3N3O2S — CID 54587123

IUPAC3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C24H32F3N3O2S/c1-3-33(31,32)17-7-6-10-22-11-14-23(15-12-22,16-13-22)21-29-28-20(30(21)2)18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9H,3,6-7,10-17H2,1-2H3
InChIKeyOJOIZXGLYDYZSP-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.70
Rot. Bonds8

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

3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54587123) has the molecular formula C24H32F3N3O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54587123
Molecular FormulaC24H32F3N3O2S
Molecular Weight483.60 g/mol
Exact Mass483.22
IUPAC Name3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C24H32F3N3O2S/c1-3-33(31,32)17-7-6-10-22-11-14-23(15-12-22,16-13-22)21-29-28-20(30(21)2)18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9H,3,6-7,10-17H2,1-2H3
InChIKeyOJOIZXGLYDYZSP-UHFFFAOYSA-N
XLogP5.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54587123) is 3-[4-(4-ethylsulfonylbutyl)-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-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is CCS(=O)(=O)CCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is OJOIZXGLYDYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2S/c1-3-33(31,32)17-7-6-10-22-11-14-23(15-12-22,16-13-22)21-29-28-20(30(21)2)18-8-4-5-9-19(18)24(25,26)27/h4-5,8-9H,3,6-7,10-17H2,1-2H3.
What are the key properties of 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 483.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylsulfonylbutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54587123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).