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

C22H24ClN3OS — CID 17306339

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

3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17306339) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 17306339
• Molecular Formula: C22H24ClN3OS
• Molecular Weight: 413.97 g/mol
• Exact Mass: 413.13
• IUPAC Name: 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1cccc(C)c1C
• InChI: InChI=1S/C22H24ClN3OS/c1-5-12-26-21(17(4)27-20-11-6-8-15(2)16(20)3)24-25-22(26)28-14-18-9-7-10-19(23)13-18/h5-11,13,17H,1,12,14H2,2-4H3
• InChIKey: PAIORRHTYFWFRJ-UHFFFAOYSA-N
• XLogP: 6.17
• 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	413.97
LogP ≤ 5	6.17
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-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole (CID 17306339) is 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole.

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

The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1cccc(C)c1C.

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

The InChIKey is PAIORRHTYFWFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-5-12-26-21(17(4)27-20-11-6-8-15(2)16(20)3)24-25-22(26)28-14-18-9-7-10-19(23)13-18/h5-11,13,17H,1,12,14H2,2-4H3.

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

3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 413.97 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17306339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).