3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

C21H21ClFN3OS — CID 17263662

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17263662) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 17263662
• Molecular Formula: C21H21ClFN3OS
• Molecular Weight: 417.94 g/mol
• Exact Mass: 417.11
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2c(F)cccc2Cl)nnc1C(C)Oc1ccccc1C
• InChI: InChI=1S/C21H21ClFN3OS/c1-4-12-26-20(15(3)27-19-11-6-5-8-14(19)2)24-25-21(26)28-13-16-17(22)9-7-10-18(16)23/h4-11,15H,1,12-13H2,2-3H3
• InChIKey: IEGLUBYSLROFAF-UHFFFAOYSA-N
• XLogP: 6.00
• 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	417.94
LogP ≤ 5	6.00
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-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 17263662) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2c(F)cccc2Cl)nnc1C(C)Oc1ccccc1C.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is IEGLUBYSLROFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-4-12-26-20(15(3)27-19-11-6-5-8-14(19)2)24-25-21(26)28-13-16-17(22)9-7-10-18(16)23/h4-11,15H,1,12-13H2,2-3H3.

What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 417.94 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17263662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).