4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one

C15H17F4N3OS2 — CID 123248438

IUPAC4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
SMILESCc1cc(F)c(N2C(=O)N(C3CC3)C(S)N2C)cc1SCC(F)(F)F
InChIInChI=1S/C15H17F4N3OS2/c1-8-5-10(16)11(6-12(8)25-7-15(17,18)19)22-13(23)21(9-3-4-9)14(24)20(22)2/h5-6,9,14,24H,3-4,7H2,1-2H3
InChIKeyUTJNQWOTSUTIBZ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.25
Rot. Bonds4

About 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one

4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one (PubChem CID 123248438) has the molecular formula C15H17F4N3OS2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
PubChem CID123248438
Molecular FormulaC15H17F4N3OS2
Molecular Weight395.45 g/mol
Exact Mass395.07
IUPAC Name4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one
SMILESCc1cc(F)c(N2C(=O)N(C3CC3)C(S)N2C)cc1SCC(F)(F)F
InChIInChI=1S/C15H17F4N3OS2/c1-8-5-10(16)11(6-12(8)25-7-15(17,18)19)22-13(23)21(9-3-4-9)14(24)20(22)2/h5-6,9,14,24H,3-4,7H2,1-2H3
InChIKeyUTJNQWOTSUTIBZ-UHFFFAOYSA-N
XLogP4.25
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one?
The IUPAC name of 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one (CID 123248438) is 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one is Cc1cc(F)c(N2C(=O)N(C3CC3)C(S)N2C)cc1SCC(F)(F)F.
What is the InChIKey of 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one?
The InChIKey is UTJNQWOTSUTIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3OS2/c1-8-5-10(16)11(6-12(8)25-7-15(17,18)19)22-13(23)21(9-3-4-9)14(24)20(22)2/h5-6,9,14,24H,3-4,7H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one?
4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one has a molecular weight of 395.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-sulfanyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 123248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).