1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole

C14H17FN4O2S — CID 9381535

IUPAC1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
SMILESCC(C)(C)n1nnnc1SCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C14H17FN4O2S/c1-14(2,3)19-13(16-17-18-19)22-7-10-5-11(15)4-9-6-20-8-21-12(9)10/h4-5H,6-8H2,1-3H3
InChIKeyGOJXHWBZLPFOSL-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.73
Rot. Bonds3

About 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole

1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole (PubChem CID 9381535) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
PubChem CID9381535
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
SMILESCC(C)(C)n1nnnc1SCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C14H17FN4O2S/c1-14(2,3)19-13(16-17-18-19)22-7-10-5-11(15)4-9-6-20-8-21-12(9)10/h4-5H,6-8H2,1-3H3
InChIKeyGOJXHWBZLPFOSL-UHFFFAOYSA-N
XLogP2.73
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 26297819
3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 24521404
3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 9381085
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950
3-[4-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 18099857
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
CID 9380441
5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 51325306
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17398045
3-benzyl-4-(4-chlorophenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 24521545

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole?
The IUPAC name of 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole (CID 9381535) is 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole is CC(C)(C)n1nnnc1SCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole?
The InChIKey is GOJXHWBZLPFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-14(2,3)19-13(16-17-18-19)22-7-10-5-11(15)4-9-6-20-8-21-12(9)10/h4-5H,6-8H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole?
1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole has a molecular weight of 324.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole is sourced from PubChem (CID 9381535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).