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

C22H24FN3O2S — CID 24521404

IUPAC3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24FN3O2S/c1-22(2,3)17-7-5-14(6-8-17)20-24-25-21(26(20)4)29-12-16-10-18(23)9-15-11-27-13-28-19(15)16/h5-10H,11-13H2,1-4H3
InChIKeyNATFZWGRUFKXCQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.08
Rot. Bonds4

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

3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 24521404) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID24521404
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24FN3O2S/c1-22(2,3)17-7-5-14(6-8-17)20-24-25-21(26(20)4)29-12-16-10-18(23)9-15-11-27-13-28-19(15)16/h5-10H,11-13H2,1-4H3
InChIKeyNATFZWGRUFKXCQ-UHFFFAOYSA-N
XLogP5.08
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(difluoromethoxy)phenyl]-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 24518792
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
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
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-(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
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-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
4-[5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 27041931

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 24521404) is 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2cc(F)cc3c2OCOC3)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is NATFZWGRUFKXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-22(2,3)17-7-5-14(6-8-17)20-24-25-21(26(20)4)29-12-16-10-18(23)9-15-11-27-13-28-19(15)16/h5-10H,11-13H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 413.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 24521404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).