3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole

C20H18BrN3O2S — CID 42971415

About 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 42971415) has the molecular formula C20H18BrN3O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 42971415
• Molecular Formula: C20H18BrN3O2S
• Molecular Weight: 444.35 g/mol
• Exact Mass: 443.03
• IUPAC Name: 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2ccc(Br)cc2)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C20H18BrN3O2S/c1-2-11-24-19(18-12-25-16-5-3-4-6-17(16)26-18)22-23-20(24)27-13-14-7-9-15(21)10-8-14/h2-10,18H,1,11-13H2
• InChIKey: JSVAHUCLBDHRIM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.35
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole (CID 42971415) is 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Br)cc2)nnc1C1COc2ccccc2O1.

What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is JSVAHUCLBDHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2S/c1-2-11-24-19(18-12-25-16-5-3-4-6-17(16)26-18)22-23-20(24)27-13-14-7-9-15(21)10-8-14/h2-10,18H,1,11-13H2.

What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole?

3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 444.35 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 42971415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).