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

C18H12Cl2N4O2S — CID 118734157

IUPAC1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nncn2-c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl2N4O2S/c19-11-6-12(20)8-14(7-11)24-16(25)9-15(17(24)26)27-18-22-21-10-23(18)13-4-2-1-3-5-13/h1-8,10,15H,9H2
InChIKeyBCFWUZCCNREWQA-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.00
Rot. Bonds4

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

1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 118734157) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID118734157
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC Name1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nncn2-c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl2N4O2S/c19-11-6-12(20)8-14(7-11)24-16(25)9-15(17(24)26)27-18-22-21-10-23(18)13-4-2-1-3-5-13/h1-8,10,15H,9H2
InChIKeyBCFWUZCCNREWQA-UHFFFAOYSA-N
XLogP4.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.00
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 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 118734157) is 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is O=C1CC(Sc2nncn2-c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is BCFWUZCCNREWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c19-11-6-12(20)8-14(7-11)24-16(25)9-15(17(24)26)27-18-22-21-10-23(18)13-4-2-1-3-5-13/h1-8,10,15H,9H2.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 419.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118734157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).