3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

C22H18FN3O3S2 — CID 24518356

IUPAC3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1cccs1
InChIInChI=1S/C22H18FN3O3S2/c1-27-18-6-3-2-5-17(18)26-21(19-7-4-8-30-19)24-25-22(26)31-12-15-10-16(23)9-14-11-28-13-29-20(14)15/h2-10H,11-13H2,1H3
InChIKeyHVRJJTIZDOGPQJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.30
Rot. Bonds6

About 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 24518356) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
PubChem CID24518356
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccccc1-n1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1cccs1
InChIInChI=1S/C22H18FN3O3S2/c1-27-18-6-3-2-5-17(18)26-21(19-7-4-8-30-19)24-25-22(26)31-12-15-10-16(23)9-14-11-28-13-29-20(14)15/h2-10H,11-13H2,1H3
InChIKeyHVRJJTIZDOGPQJ-UHFFFAOYSA-N
XLogP5.30
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole (CID 24518356) is 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is COc1ccccc1-n1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1cccs1.
What is the InChIKey of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is HVRJJTIZDOGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-27-18-6-3-2-5-17(18)26-21(19-7-4-8-30-19)24-25-22(26)31-12-15-10-16(23)9-14-11-28-13-29-20(14)15/h2-10H,11-13H2,1H3.
What are the key properties of 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole?
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 455.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 24518356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).