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

C13H14FN3O2S — CID 51325306

IUPAC5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2cc(F)cc3c2OCOC3)n[nH]1
InChIInChI=1S/C13H14FN3O2S/c1-2-11-15-13(17-16-11)20-6-9-4-10(14)3-8-5-18-7-19-12(8)9/h3-4H,2,5-7H2,1H3,(H,15,16,17)
InChIKeyKMRNRPWKTISFTB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.66
Rot. Bonds4

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

5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 51325306) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID51325306
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2cc(F)cc3c2OCOC3)n[nH]1
InChIInChI=1S/C13H14FN3O2S/c1-2-11-15-13(17-16-11)20-6-9-4-10(14)3-8-5-18-7-19-12(8)9/h3-4H,2,5-7H2,1H3,(H,15,16,17)
InChIKeyKMRNRPWKTISFTB-UHFFFAOYSA-N
XLogP2.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole with MolForge

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Related Compounds

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17398045
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 17458708
6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 40739190
1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 9381535
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444
6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine
CID 97020731
3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 9381085
3-(6-fluoro-4H-1,3-benzodioxin-8-yl)-N,N-dimethylpropan-1-amine
CID 170865915
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole (CID 51325306) is 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2cc(F)cc3c2OCOC3)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is KMRNRPWKTISFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-2-11-15-13(17-16-11)20-6-9-4-10(14)3-8-5-18-7-19-12(8)9/h3-4H,2,5-7H2,1H3,(H,15,16,17).
What are the key properties of 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 295.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 51325306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).