2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one

C12H13Cl2F2N3OS — CID 21275608

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCC(C)C1NN(SC(F)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C12H13Cl2F2N3OS/c1-7(2)10-17-19(21-12(13,14)16)11(20)18(10)9-6-4-3-5-8(9)15/h3-7,10,17H,1-2H3
InChIKeyAMOIRCQSTWNYQY-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.26
Rot. Bonds4

About 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one

2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one (PubChem CID 21275608) has the molecular formula C12H13Cl2F2N3OS and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
PubChem CID21275608
Molecular FormulaC12H13Cl2F2N3OS
Molecular Weight356.23 g/mol
Exact Mass355.01
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
SMILESCC(C)C1NN(SC(F)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C12H13Cl2F2N3OS/c1-7(2)10-17-19(21-12(13,14)16)11(20)18(10)9-6-4-3-5-8(9)15/h3-7,10,17H,1-2H3
InChIKeyAMOIRCQSTWNYQY-UHFFFAOYSA-N
XLogP4.26
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.26
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

4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275618
2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
CID 88627399
4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde
CID 88627717
5-pentan-2-yl-4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275569
1-(2-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64958037
2-chloro-1-(2-fluorophenyl)-4-methyl-2H-pyrrol-5-one
CID 118342099
1-(2-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64958027
1-(2-fluorophenyl)-3-methyl-5-(2,2,2-trichloroethylimino)imidazolidine-2,4-dione
CID 88771593
3,3-diethyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64958015
4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275539
[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium
CID 24869455
3-cyclopropyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64957931

Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one (CID 21275608) is 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one is CC(C)C1NN(SC(F)(Cl)Cl)C(=O)N1c1ccccc1F.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
The InChIKey is AMOIRCQSTWNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2N3OS/c1-7(2)10-17-19(21-12(13,14)16)11(20)18(10)9-6-4-3-5-8(9)15/h3-7,10,17H,1-2H3.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one?
2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one has a molecular weight of 356.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).