5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one

C13H11Cl3F3N3OS — CID 21275610

IUPAC5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
SMILESO=C1N(SC(Cl)(Cl)Cl)NC(C2CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11Cl3F3N3OS/c14-13(15,16)24-22-11(23)21(10(20-22)7-4-5-7)9-3-1-2-8(6-9)12(17,18)19/h1-3,6-7,10,20H,4-5H2
InChIKeyYJFCYHXQRRAKTI-UHFFFAOYSA-N
MW420.67 g/mol
LogP5.16
Rot. Bonds3

About 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one

5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one (PubChem CID 21275610) has the molecular formula C13H11Cl3F3N3OS and a molecular weight of 420.67 g/mol. Its IUPAC name is 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
PubChem CID21275610
Molecular FormulaC13H11Cl3F3N3OS
Molecular Weight420.67 g/mol
Exact Mass418.96
IUPAC Name5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
SMILESO=C1N(SC(Cl)(Cl)Cl)NC(C2CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11Cl3F3N3OS/c14-13(15,16)24-22-11(23)21(10(20-22)7-4-5-7)9-3-1-2-8(6-9)12(17,18)19/h1-3,6-7,10,20H,4-5H2
InChIKeyYJFCYHXQRRAKTI-UHFFFAOYSA-N
XLogP5.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 3865771
3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 115007188
(2S)-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 1037972
(4R)-3,3-difluoro-4-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 2314764
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 121229069
(2R)-2-(4-chlorophenyl)-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1269424
1-(3,4-dichlorophenyl)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 3677073
(2S)-2-(4-chlorophenyl)-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1269425
(3S,4R)-3-amino-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503651
3-amino-4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 102536951

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one (CID 21275610) is 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one is O=C1N(SC(Cl)(Cl)Cl)NC(C2CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The InChIKey is YJFCYHXQRRAKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3F3N3OS/c14-13(15,16)24-22-11(23)21(10(20-22)7-4-5-7)9-3-1-2-8(6-9)12(17,18)19/h1-3,6-7,10,20H,4-5H2.
What are the key properties of 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one has a molecular weight of 420.67 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(trichloromethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).