3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C23H24F3N3OS — CID 19643804

About 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 19643804) has the molecular formula C23H24F3N3OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
• PubChem CID: 19643804
• Molecular Formula: C23H24F3N3OS
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
• SMILES: C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1C(C)Oc1ccc(C)cc1C
• InChI: InChI=1S/C23H24F3N3OS/c1-5-11-29-21(17(4)30-20-10-9-15(2)12-16(20)3)27-28-22(29)31-14-18-7-6-8-19(13-18)23(24,25)26/h5-10,12-13,17H,1,11,14H2,2-4H3
• InChIKey: QEYDDEZZFZYTSA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?

The IUPAC name of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 19643804) is 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

What is the SMILES notation for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?

The canonical SMILES for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1C(C)Oc1ccc(C)cc1C.

What is the InChIKey of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?

The InChIKey is QEYDDEZZFZYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3OS/c1-5-11-29-21(17(4)30-20-10-9-15(2)12-16(20)3)27-28-22(29)31-14-18-7-6-8-19(13-18)23(24,25)26/h5-10,12-13,17H,1,11,14H2,2-4H3.

What are the key properties of 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?

3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 447.53 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19643804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).