3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

C25H19F2N3O2S — CID 16620188

IUPAC3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)n[nH]2)cc1
InChIInChI=1S/C25H19F2N3O2S/c26-20-9-6-16(7-10-20)8-11-22-28-25(30-29-22)33-15-19-13-21(27)12-18-14-31-24(32-23(18)19)17-4-2-1-3-5-17/h1-13,24H,14-15H2,(H,28,29,30)/b11-8+
InChIKeyHTDSMSWLDSJDHO-DHZHZOJOSA-N
MW463.51 g/mol
LogP6.15
Rot. Bonds6

About 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 16620188) has the molecular formula C25H19F2N3O2S and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID16620188
Molecular FormulaC25H19F2N3O2S
Molecular Weight463.51 g/mol
Exact Mass463.12
IUPAC Name3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)n[nH]2)cc1
InChIInChI=1S/C25H19F2N3O2S/c26-20-9-6-16(7-10-20)8-11-22-28-25(30-29-22)33-15-19-13-21(27)12-18-14-31-24(32-23(18)19)17-4-2-1-3-5-17/h1-13,24H,14-15H2,(H,28,29,30)/b11-8+
InChIKeyHTDSMSWLDSJDHO-DHZHZOJOSA-N
XLogP6.15
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 16620188) is 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)n[nH]2)cc1.
What is the InChIKey of 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is HTDSMSWLDSJDHO-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H19F2N3O2S/c26-20-9-6-16(7-10-20)8-11-22-28-25(30-29-22)33-15-19-13-21(27)12-18-14-31-24(32-23(18)19)17-4-2-1-3-5-17/h1-13,24H,14-15H2,(H,28,29,30)/b11-8+.
What are the key properties of 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 463.51 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).