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

C20H20FN3O2S — CID 9381598

IUPAC4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccccc1C
InChIInChI=1S/C20H20FN3O2S/c1-3-24-19(17-7-5-4-6-13(17)2)22-23-20(24)27-11-15-9-16(21)8-14-10-25-12-26-18(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyOUZCFZQPROWVEF-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.57
Rot. Bonds5

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

4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 9381598) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID9381598
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccccc1C
InChIInChI=1S/C20H20FN3O2S/c1-3-24-19(17-7-5-4-6-13(17)2)22-23-20(24)27-11-15-9-16(21)8-14-10-25-12-26-18(14)15/h4-9H,3,10-12H2,1-2H3
InChIKeyOUZCFZQPROWVEF-UHFFFAOYSA-N
XLogP4.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 24521404
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
1-(2,4-dimethylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 26297819
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
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)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 18099857
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole (CID 9381598) is 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole is CCn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccccc1C.
What is the InChIKey of 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is OUZCFZQPROWVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-3-24-19(17-7-5-4-6-13(17)2)22-23-20(24)27-11-15-9-16(21)8-14-10-25-12-26-18(14)15/h4-9H,3,10-12H2,1-2H3.
What are the key properties of 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole?
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 385.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 9381598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).