3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C19H15Cl2F2N3OS — CID 21164778

About 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21164778) has the molecular formula C19H15Cl2F2N3OS and a molecular weight of 442.32 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 21164778
• Molecular Formula: C19H15Cl2F2N3OS
• Molecular Weight: 442.32 g/mol
• Exact Mass: 441.03
• IUPAC Name: 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1ccc(F)cc1Cl
• InChI: InChI=1S/C19H15Cl2F2N3OS/c1-2-7-26-18(10-27-14-5-6-17(23)16(21)9-14)24-25-19(26)28-11-12-3-4-13(22)8-15(12)20/h2-6,8-9H,1,7,10-11H2
• InChIKey: LWQOATDWOANINK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.32
LogP ≤ 5	5.92
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-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 21164778) is 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(F)c(Cl)c2)nnc1SCc1ccc(F)cc1Cl.

What is the InChIKey of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is LWQOATDWOANINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F2N3OS/c1-2-7-26-18(10-27-14-5-6-17(23)16(21)9-14)24-25-19(26)28-11-12-3-4-13(22)8-15(12)20/h2-6,8-9H,1,7,10-11H2.

What are the key properties of 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 442.32 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).