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

C13H10F2N4O2S — CID 29158175

IUPAC(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1cnnc1S[C@H]1CC(=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/t10-/m0/s1
InChIKeyRDXKKYVGALXEIA-JTQLQIEISA-N
MW324.31 g/mol
LogP1.52
Rot. Bonds3

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

(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 29158175) has the molecular formula C13H10F2N4O2S and a molecular weight of 324.31 g/mol. Its IUPAC name is (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID29158175
Molecular FormulaC13H10F2N4O2S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name(3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCn1cnnc1S[C@H]1CC(=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/t10-/m0/s1
InChIKeyRDXKKYVGALXEIA-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 29158175) is (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is Cn1cnnc1S[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is RDXKKYVGALXEIA-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
(3S)-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 (3S)-1-(3,4-difluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 29158175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).