3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole

C23H18BrN3O2S — CID 56673730

IUPAC3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18BrN3O2S/c24-19-9-5-4-6-17(19)15-30-23-26-25-22(27(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)29-13-12-28-20/h1-11,14H,12-13,15H2
InChIKeyVSZRRTOZJSBIAS-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.76
Rot. Bonds5

About 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole

3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (PubChem CID 56673730) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
PubChem CID56673730
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESBrc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18BrN3O2S/c24-19-9-5-4-6-17(19)15-30-23-26-25-22(27(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)29-13-12-28-20/h1-11,14H,12-13,15H2
InChIKeyVSZRRTOZJSBIAS-UHFFFAOYSA-N
XLogP5.76
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (CID 56673730) is 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is Brc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is VSZRRTOZJSBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c24-19-9-5-4-6-17(19)15-30-23-26-25-22(27(23)18-7-2-1-3-8-18)16-10-11-20-21(14-16)29-13-12-28-20/h1-11,14H,12-13,15H2.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 480.39 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56673730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).