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

C23H17F2N3O2S — CID 56670209

IUPAC3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c(F)c1
InChIInChI=1S/C23H17F2N3O2S/c24-17-8-6-16(19(25)13-17)14-31-23-27-26-22(28(23)18-4-2-1-3-5-18)15-7-9-20-21(12-15)30-11-10-29-20/h1-9,12-13H,10-11,14H2
InChIKeyPBRAZMLCCFWHGF-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.28
Rot. Bonds5

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

3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (PubChem CID 56670209) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
PubChem CID56670209
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c(F)c1
InChIInChI=1S/C23H17F2N3O2S/c24-17-8-6-16(19(25)13-17)14-31-23-27-26-22(28(23)18-4-2-1-3-5-18)15-7-9-20-21(12-15)30-11-10-29-20/h1-9,12-13H,10-11,14H2
InChIKeyPBRAZMLCCFWHGF-UHFFFAOYSA-N
XLogP5.28
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
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
CID 1250940
1-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-a]quinoline
CID 2056178
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
5-{[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 16013219
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
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
1-(3,4-dimethoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine;hydrochloride
CID 6602857
2-{[5-(4-Ethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-YL]sulfanyl}-1-(4-fluorophenyl)ethan-1-one
CID 15991481
3-[(3-Chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56659884

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole (CID 56670209) is 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c(F)c1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is PBRAZMLCCFWHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-17-8-6-16(19(25)13-17)14-31-23-27-26-22(28(23)18-4-2-1-3-5-18)15-7-9-20-21(12-15)30-11-10-29-20/h1-9,12-13H,10-11,14H2.
What are the key properties of 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole?
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 437.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 56670209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).