(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H22FN3O5S — CID 4878130

IUPAC(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cc(F)cc3c2OC(c2ccccc2)OC3)nnc1-c1ccco1
InChIInChI=1S/C25H22FN3O5S/c1-2-29-23(20-9-6-10-31-20)27-28-25(29)35-15-21(30)32-13-17-11-19(26)12-18-14-33-24(34-22(17)18)16-7-4-3-5-8-16/h3-12,24H,2,13-15H2,1H3
InChIKeyDUJPMJYOFZIAHG-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.14
Rot. Bonds8

About (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4878130) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4878130
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OCc2cc(F)cc3c2OC(c2ccccc2)OC3)nnc1-c1ccco1
InChIInChI=1S/C25H22FN3O5S/c1-2-29-23(20-9-6-10-31-20)27-28-25(29)35-15-21(30)32-13-17-11-19(26)12-18-14-33-24(34-22(17)18)16-7-4-3-5-8-16/h3-12,24H,2,13-15H2,1H3
InChIKeyDUJPMJYOFZIAHG-UHFFFAOYSA-N
XLogP5.14
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

naphthalen-1-ylmethyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359421
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
(3-methyl-1-benzofuran-2-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 86953790
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359504
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359525
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 40898081
1-(1-adamantyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4794744
[2-(carbamoylamino)-2-oxo-1-phenylethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 47093853

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4878130) is (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OCc2cc(F)cc3c2OC(c2ccccc2)OC3)nnc1-c1ccco1.
What is the InChIKey of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DUJPMJYOFZIAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-2-29-23(20-9-6-10-31-20)27-28-25(29)35-15-21(30)32-13-17-11-19(26)12-18-14-33-24(34-22(17)18)16-7-4-3-5-8-16/h3-12,24H,2,13-15H2,1H3.
What are the key properties of (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 495.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 4878130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).