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

C17H18FN3O2S — CID 9381085

IUPAC3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESFc1cc2c(c(CSc3nnc(C4CC4)n3C3CC3)c1)OCOC2
InChIInChI=1S/C17H18FN3O2S/c18-13-5-11-7-22-9-23-15(11)12(6-13)8-24-17-20-19-16(10-1-2-10)21(17)14-3-4-14/h5-6,10,14H,1-4,7-9H2
InChIKeyUZKPIHIFBMVEPR-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.79
Rot. Bonds5

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

3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 9381085) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID9381085
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
SMILESFc1cc2c(c(CSc3nnc(C4CC4)n3C3CC3)c1)OCOC2
InChIInChI=1S/C17H18FN3O2S/c18-13-5-11-7-22-9-23-15(11)12(6-13)8-24-17-20-19-16(10-1-2-10)21(17)14-3-4-14/h5-6,10,14H,1-4,7-9H2
InChIKeyUZKPIHIFBMVEPR-UHFFFAOYSA-N
XLogP3.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole (CID 9381085) is 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is Fc1cc2c(c(CSc3nnc(C4CC4)n3C3CC3)c1)OCOC2.
What is the InChIKey of 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is UZKPIHIFBMVEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-5-11-7-22-9-23-15(11)12(6-13)8-24-17-20-19-16(10-1-2-10)21(17)14-3-4-14/h5-6,10,14H,1-4,7-9H2.
What are the key properties of 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole?
3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 347.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 9381085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).