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

C23H18FN3O2S — CID 54754514

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18FN3O2S/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
InChIKeyORQGOQOBGREYTA-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.14
Rot. Bonds5

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 54754514) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID54754514
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESFc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIInChI=1S/C23H18FN3O2S/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
InChIKeyORQGOQOBGREYTA-UHFFFAOYSA-N
XLogP5.14
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
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CID 66740913
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
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CID 1995603
1-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-a]quinoline
CID 2056178
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CID 2998558
5-{[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 16013219
5-(3-ethoxy-4-methoxyphenyl)-4-(4-fluorophenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789817
3-[(2-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670208
3-[(3,4-Dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 342439
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(4-ethoxybenzyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 5183136

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 54754514) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Fc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is ORQGOQOBGREYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 419.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 54754514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).