3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole

C20H17BrClN3O2S — CID 154756175

About 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 154756175) has the molecular formula C20H17BrClN3O2S and a molecular weight of 478.80 g/mol. Its IUPAC name is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 154756175
• Molecular Formula: C20H17BrClN3O2S
• Molecular Weight: 478.80 g/mol
• Exact Mass: 476.99
• IUPAC Name: 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H17BrClN3O2S/c1-2-7-25-19(13-3-5-15(22)6-4-13)23-24-20(25)28-12-14-10-17-18(11-16(14)21)27-9-8-26-17/h2-6,10-11H,1,7-9,12H2
• InChIKey: DGPMQAPGRSEFIF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.80
LogP ≤ 5	5.61
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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 154756175) is 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is DGPMQAPGRSEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O2S/c1-2-7-25-19(13-3-5-15(22)6-4-13)23-24-20(25)28-12-14-10-17-18(11-16(14)21)27-9-8-26-17/h2-6,10-11H,1,7-9,12H2.

What are the key properties of 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 478.80 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 154756175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).