4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C24H19F3N4O2S — CID 4866618

About 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4866618) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
• PubChem CID: 4866618
• Molecular Formula: C24H19F3N4O2S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.12
• IUPAC Name: 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1COc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C24H19F3N4O2S/c1-32-21-12-7-16(14-28-31-22(24(25,26)27)29-30-23(31)34)13-19(21)15-33-20-10-8-18(9-11-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,30,34)
• InChIKey: BKJSIGHBROZSMP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 64.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 4866618) is 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc1COc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?

The InChIKey is BKJSIGHBROZSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c1-32-21-12-7-16(14-28-31-22(24(25,26)27)29-30-23(31)34)13-19(21)15-33-20-10-8-18(9-11-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,30,34).

What are the key properties of 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?

4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 484.50 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4866618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).