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

C23H29F4N3 — CID 54586091

IUPAC3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H29F4N3/c1-16(24)6-5-9-21-10-13-22(14-11-21,15-12-21)20-29-28-19(30(20)2)17-7-3-4-8-18(17)23(25,26)27/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyZTWDQFBBGCYGMR-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.62
Rot. Bonds6

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

3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54586091) has the molecular formula C23H29F4N3 and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54586091
Molecular FormulaC23H29F4N3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Name3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H29F4N3/c1-16(24)6-5-9-21-10-13-22(14-11-21,15-12-21)20-29-28-19(30(20)2)17-7-3-4-8-18(17)23(25,26)27/h3-4,7-8,16H,5-6,9-15H2,1-2H3
InChIKeyZTWDQFBBGCYGMR-UHFFFAOYSA-N
XLogP6.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54586091) is 3-[4-(4-fluoropentyl)-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-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is CC(F)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is ZTWDQFBBGCYGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N3/c1-16(24)6-5-9-21-10-13-22(14-11-21,15-12-21)20-29-28-19(30(20)2)17-7-3-4-8-18(17)23(25,26)27/h3-4,7-8,16H,5-6,9-15H2,1-2H3.
What are the key properties of 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 423.50 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoropentyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).