4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

C22H18Cl2N4OS2 — CID 19633233

About 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole

4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19633233) has the molecular formula C22H18Cl2N4OS2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• PubChem CID: 19633233
• Molecular Formula: C22H18Cl2N4OS2
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.03
• IUPAC Name: 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
• SMILES: C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1csc(-c2ccccc2)n1
• InChI: InChI=1S/C22H18Cl2N4OS2/c1-2-10-28-20(12-29-19-9-8-16(23)11-18(19)24)26-27-22(28)31-14-17-13-30-21(25-17)15-6-4-3-5-7-15/h2-9,11,13H,1,10,12,14H2
• InChIKey: FGUCPIFKXNJRQS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 52.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The IUPAC name of 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19633233) is 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

What is the SMILES notation for 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The canonical SMILES for 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1csc(-c2ccccc2)n1.

What is the InChIKey of 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

The InChIKey is FGUCPIFKXNJRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS2/c1-2-10-28-20(12-29-19-9-8-16(23)11-18(19)24)26-27-22(28)31-14-17-13-30-21(25-17)15-6-4-3-5-7-15/h2-9,11,13H,1,10,12,14H2.

What are the key properties of 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?

4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 489.45 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19633233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).