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

C21H16N4O5S — CID 22786726

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nncc(-c4ccc5c(c4)OCO5)n3)C2=O)cc1
InChIInChI=1S/C21H16N4O5S/c1-28-14-5-3-13(4-6-14)25-19(26)9-18(20(25)27)31-21-23-15(10-22-24-21)12-2-7-16-17(8-12)30-11-29-16/h2-8,10,18H,9,11H2,1H3
InChIKeyDMXKJIKYWWUAMF-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.70
Rot. Bonds5

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

3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 22786726) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID22786726
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3nncc(-c4ccc5c(c4)OCO5)n3)C2=O)cc1
InChIInChI=1S/C21H16N4O5S/c1-28-14-5-3-13(4-6-14)25-19(26)9-18(20(25)27)31-21-23-15(10-22-24-21)12-2-7-16-17(8-12)30-11-29-16/h2-8,10,18H,9,11H2,1H3
InChIKeyDMXKJIKYWWUAMF-UHFFFAOYSA-N
XLogP2.70
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
[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
3-[[6-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 23102365
methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786675
(3S)-1-(4-chlorophenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrrolidine-2,5-dione
CID 1388509
4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 22786711
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
(3S)-3-(4,7-dimethylquinazolin-2-yl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1212723
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786782
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
CID 22786800

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-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 22786726) is 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)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-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3nncc(-c4ccc5c(c4)OCO5)n3)C2=O)cc1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is DMXKJIKYWWUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-28-14-5-3-13(4-6-14)25-19(26)9-18(20(25)27)31-21-23-15(10-22-24-21)12-2-7-16-17(8-12)30-11-29-16/h2-8,10,18H,9,11H2,1H3.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 436.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 22786726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).