3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C20H13FN4O4S — CID 22786738

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nncc(-c3ccc4c(c3)OCO4)n2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13FN4O4S/c21-12-2-4-13(5-3-12)25-18(26)8-17(19(25)27)30-20-23-14(9-22-24-20)11-1-6-15-16(7-11)29-10-28-15/h1-7,9,17H,8,10H2
InChIKeyMFIFMYMBHHXWOE-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.83
Rot. Bonds4

About 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 22786738) has the molecular formula C20H13FN4O4S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID22786738
Molecular FormulaC20H13FN4O4S
Molecular Weight424.41 g/mol
Exact Mass424.06
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nncc(-c3ccc4c(c3)OCO4)n2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13FN4O4S/c21-12-2-4-13(5-3-12)25-18(26)8-17(19(25)27)30-20-23-14(9-22-24-20)11-1-6-15-16(7-11)29-10-28-15/h1-7,9,17H,8,10H2
InChIKeyMFIFMYMBHHXWOE-UHFFFAOYSA-N
XLogP2.83
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 22786738) is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(Sc2nncc(-c3ccc4c(c3)OCO4)n2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is MFIFMYMBHHXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4S/c21-12-2-4-13(5-3-12)25-18(26)8-17(19(25)27)30-20-23-14(9-22-24-20)11-1-6-15-16(7-11)29-10-28-15/h1-7,9,17H,8,10H2.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 424.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 22786738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).