5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

C13H14Cl3N3O2S — CID 21275646

IUPAC5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCOc1ccc(N2C(=O)N(SC(Cl)(Cl)Cl)NC2C2CC2)cc1
InChIInChI=1S/C13H14Cl3N3O2S/c1-21-10-6-4-9(5-7-10)18-11(8-2-3-8)17-19(12(18)20)22-13(14,15)16/h4-8,11,17H,2-3H2,1H3
InChIKeyZFEFHWHVHXFYLB-UHFFFAOYSA-N
MW382.70 g/mol
LogP4.15
Rot. Bonds4

About 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 21275646) has the molecular formula C13H14Cl3N3O2S and a molecular weight of 382.70 g/mol. Its IUPAC name is 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID21275646
Molecular FormulaC13H14Cl3N3O2S
Molecular Weight382.70 g/mol
Exact Mass380.99
IUPAC Name5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCOc1ccc(N2C(=O)N(SC(Cl)(Cl)Cl)NC2C2CC2)cc1
InChIInChI=1S/C13H14Cl3N3O2S/c1-21-10-6-4-9(5-7-10)18-11(8-2-3-8)17-19(12(18)20)22-13(14,15)16/h4-8,11,17H,2-3H2,1H3
InChIKeyZFEFHWHVHXFYLB-UHFFFAOYSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275539
(3S,4S)-4-cyclohexyl-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11054921
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3aS,6aR)-4-(4-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 910619
4-cyclohexyl-1-(4-methoxyphenyl)azetidin-2-one
CID 10999789
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 21275549
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905
(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10891443
(4aR,7aS)-4-(4-methoxyphenyl)-6,6-dioxo-1,2,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 22690171
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 21275646) is 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is COc1ccc(N2C(=O)N(SC(Cl)(Cl)Cl)NC2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is ZFEFHWHVHXFYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3O2S/c1-21-10-6-4-9(5-7-10)18-11(8-2-3-8)17-19(12(18)20)22-13(14,15)16/h4-8,11,17H,2-3H2,1H3.
What are the key properties of 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 382.70 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).