1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

C13H10F2N4O2S — CID 17035940

IUPAC1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1cnnc1SC1CC(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H10F2N4O2S/c1-18-6-16-17-13(18)22-10-5-11(20)19(12(10)21)7-2-3-8(14)9(15)4-7/h2-4,6,10H,5H2,1H3
InChIKeyRDXKKYVGALXEIA-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.52
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione

1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 17035940) has the molecular formula C13H10F2N4O2S and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID17035940
Molecular FormulaC13H10F2N4O2S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1cnnc1SC1CC(=O)N(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C13H10F2N4O2S/c1-18-6-16-17-13(18)22-10-5-11(20)19(12(10)21)7-2-3-8(14)9(15)4-7/h2-4,6,10H,5H2,1H3
InChIKeyRDXKKYVGALXEIA-UHFFFAOYSA-N
XLogP1.52
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 29158175
1-(3,4-difluorophenyl)-3-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2,5-dione
CID 17035935
(3S)-1-(3,4-difluorophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 29158192
(3S)-1-(3,4-difluorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 29101479
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)pyrrolidine-2,5-dione
CID 98568401
(3R)-1-(3,4-difluorophenyl)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 29101458
2-[(3R)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 92693938
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
1-(3,4-difluorophenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 17228704
(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 1344999
(3S)-1-(3,5-dichlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1278127
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 17035940) is 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is Cn1cnnc1SC1CC(=O)N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is RDXKKYVGALXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O2S/c1-18-6-16-17-13(18)22-10-5-11(20)19(12(10)21)7-2-3-8(14)9(15)4-7/h2-4,6,10H,5H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 324.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 17035940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).