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

C20H25FN6O3S — CID 55856467

IUPAC3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C20H25FN6O3S/c21-16-4-2-15(3-5-16)18-23-24-20(27(18)8-7-25-9-11-30-12-10-25)31-13-1-6-26-17(28)14-22-19(26)29/h2-5H,1,6-14H2,(H,22,29)
InChIKeyMZGPRELYDILIRM-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.45
Rot. Bonds9

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

3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 55856467) has the molecular formula C20H25FN6O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID55856467
Molecular FormulaC20H25FN6O3S
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1
InChIInChI=1S/C20H25FN6O3S/c21-16-4-2-15(3-5-16)18-23-24-20(27(18)8-7-25-9-11-30-12-10-25)31-13-1-6-26-17(28)14-22-19(26)29/h2-5H,1,6-14H2,(H,22,29)
InChIKeyMZGPRELYDILIRM-UHFFFAOYSA-N
XLogP1.45
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 55856467) is 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1.
What is the InChIKey of 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is MZGPRELYDILIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3S/c21-16-4-2-15(3-5-16)18-23-24-20(27(18)8-7-25-9-11-30-12-10-25)31-13-1-6-26-17(28)14-22-19(26)29/h2-5H,1,6-14H2,(H,22,29).
What are the key properties of 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 448.52 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55856467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).