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

C19H17Cl2N3OS — CID 17388486

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

3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 17388486) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 17388486
• Molecular Formula: C19H17Cl2N3OS
• Molecular Weight: 406.34 g/mol
• Exact Mass: 405.05
• IUPAC Name: 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H17Cl2N3OS/c1-3-10-24-18(16-11-15(21)8-9-17(16)25-2)22-23-19(24)26-12-13-4-6-14(20)7-5-13/h3-9,11H,1,10,12H2,2H3
• InChIKey: GHARQUAMUYNCCG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.34
LogP ≤ 5	5.74
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-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 17388486) is 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

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

The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC.

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

The InChIKey is GHARQUAMUYNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c1-3-10-24-18(16-11-15(21)8-9-17(16)25-2)22-23-19(24)26-12-13-4-6-14(20)7-5-13/h3-9,11H,1,10,12H2,2H3.

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

3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 406.34 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-methoxyphenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 17388486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).