3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione

C20H14N4O4S — CID 23102365

IUPAC3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncc(-c3ccc4c(c3)OCO4)nn2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H14N4O4S/c25-18-9-17(19(26)24(18)13-4-2-1-3-5-13)29-20-21-10-14(22-23-20)12-6-7-15-16(8-12)28-11-27-15/h1-8,10,17H,9,11H2
InChIKeyHKIKODAUHXXYJQ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.69
Rot. Bonds4

About 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione

3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 23102365) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID23102365
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncc(-c3ccc4c(c3)OCO4)nn2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H14N4O4S/c25-18-9-17(19(26)24(18)13-4-2-1-3-5-13)29-20-21-10-14(22-23-20)12-6-7-15-16(8-12)28-11-27-15/h1-8,10,17H,9,11H2
InChIKeyHKIKODAUHXXYJQ-UHFFFAOYSA-N
XLogP2.69
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 22786738
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 22786726
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786770
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
(3S)-1-phenyl-3-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)pyrrolidine-2,5-dione
CID 7301279
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
(3R)-3-(4-fluorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 774602
3-[2-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 5160766
1,3-benzodioxol-5-ylmethyl-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-(ethylamino)methylidene]azanium
CID 2273424
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 23102365) is 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(Sc2ncc(-c3ccc4c(c3)OCO4)nn2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is HKIKODAUHXXYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-18-9-17(19(26)24(18)13-4-2-1-3-5-13)29-20-21-10-14(22-23-20)12-6-7-15-16(8-12)28-11-27-15/h1-8,10,17H,9,11H2.
What are the key properties of 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 406.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 23102365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).