3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

C20H18FN5O2S — CID 55996229

IUPAC3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C20H18FN5O2S/c21-15-9-7-14(8-10-15)18-23-24-20(26(18)16-5-2-1-3-6-16)29-12-4-11-25-17(27)13-22-19(25)28/h1-3,5-10H,4,11-13H2,(H,22,28)
InChIKeyXMSOYTOFKJOKJE-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.11
Rot. Bonds7

About 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 55996229) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID55996229
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C20H18FN5O2S/c21-15-9-7-14(8-10-15)18-23-24-20(26(18)16-5-2-1-3-6-16)29-12-4-11-25-17(27)13-22-19(25)28/h1-3,5-10H,4,11-13H2,(H,22,28)
InChIKeyXMSOYTOFKJOKJE-UHFFFAOYSA-N
XLogP3.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 60523144
3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 35359309
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856467
3-[3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55997125
3-[2-[5-(4-methylphenyl)-1-phenylimidazol-2-yl]sulfanylethyl]imidazolidine-2,4-dione
CID 38969761
3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55998020
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-[3-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55856071
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528476
3-butylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 4006269

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 55996229) is 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is XMSOYTOFKJOKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-15-9-7-14(8-10-15)18-23-24-20(26(18)16-5-2-1-3-6-16)29-12-4-11-25-17(27)13-22-19(25)28/h1-3,5-10H,4,11-13H2,(H,22,28).
What are the key properties of 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55996229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).