4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C26H23F4N3O2 — CID 174451326

IUPAC4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1O
InChIInChI=1S/C26H23F4N3O2/c1-17-16-18(6-12-23(17)34)7-13-24-31-33(21-10-8-20(9-11-21)26(28,29)30)25(35)32(24)15-14-19-4-2-3-5-22(19)27/h2-6,8-12,16,34H,7,13-15H2,1H3
InChIKeyZXHXUVWIEDGJGX-UHFFFAOYSA-N
MW485.48 g/mol
LogP5.23
Rot. Bonds7

About 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 174451326) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID174451326
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Name4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1O
InChIInChI=1S/C26H23F4N3O2/c1-17-16-18(6-12-23(17)34)7-13-24-31-33(21-10-8-20(9-11-21)26(28,29)30)25(35)32(24)15-14-19-4-2-3-5-22(19)27/h2-6,8-12,16,34H,7,13-15H2,1H3
InChIKeyZXHXUVWIEDGJGX-UHFFFAOYSA-N
XLogP5.23
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 174451326) is 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is Cc1cc(CCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)n2CCc2ccccc2F)ccc1O.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is ZXHXUVWIEDGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-17-16-18(6-12-23(17)34)7-13-24-31-33(21-10-8-20(9-11-21)26(28,29)30)25(35)32(24)15-14-19-4-2-3-5-22(19)27/h2-6,8-12,16,34H,7,13-15H2,1H3.
What are the key properties of 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 485.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethyl]-5-[2-(4-hydroxy-3-methylphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 174451326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).