5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C11H11F2N3OS2 — CID 175500527

IUPAC5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Oc1cc(F)ccc1F)SCc1nc(=S)[nH][nH]1
InChIInChI=1S/C11H11F2N3OS2/c1-6(19-5-10-14-11(18)16-15-10)17-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,18)
InChIKeyCSACWGIPGDNQBT-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.40
Rot. Bonds5

About 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 175500527) has the molecular formula C11H11F2N3OS2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID175500527
Molecular FormulaC11H11F2N3OS2
Molecular Weight303.36 g/mol
Exact Mass303.03
IUPAC Name5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Oc1cc(F)ccc1F)SCc1nc(=S)[nH][nH]1
InChIInChI=1S/C11H11F2N3OS2/c1-6(19-5-10-14-11(18)16-15-10)17-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,18)
InChIKeyCSACWGIPGDNQBT-UHFFFAOYSA-N
XLogP3.40
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 175500527) is 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(Oc1cc(F)ccc1F)SCc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CSACWGIPGDNQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3OS2/c1-6(19-5-10-14-11(18)16-15-10)17-9-4-7(12)2-3-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 303.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-difluorophenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 175500527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).