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

C23H30F3N3O — CID 135457882

IUPAC4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)cc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H30F3N3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-28-27-19(29(20)2)17-7-6-16(30)15-18(17)23(24,25)26/h6-7,15,30H,3-5,8-14H2,1-2H3
InChIKeyIQPIYBQOEUEKAU-UHFFFAOYSA-N
MW421.51 g/mol
LogP6.38
Rot. Bonds6

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

4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol (PubChem CID 135457882) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
PubChem CID135457882
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCCCCCC12CCC(c3nnc(-c4ccc(O)cc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H30F3N3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-28-27-19(29(20)2)17-7-6-16(30)15-18(17)23(24,25)26/h6-7,15,30H,3-5,8-14H2,1-2H3
InChIKeyIQPIYBQOEUEKAU-UHFFFAOYSA-N
XLogP6.38
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol (CID 135457882) is 4-[4-methyl-5-(4-pentyl-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-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol is CCCCCC12CCC(c3nnc(-c4ccc(O)cc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
The InChIKey is IQPIYBQOEUEKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-3-4-5-8-21-9-12-22(13-10-21,14-11-21)20-28-27-19(29(20)2)17-7-6-16(30)15-18(17)23(24,25)26/h6-7,15,30H,3-5,8-14H2,1-2H3.
What are the key properties of 4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol?
4-[4-methyl-5-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol has a molecular weight of 421.51 g/mol, XLogP of 6.38, 6 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-pentyl-1-bicyclo[2.2.2]octanyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 135457882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).