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2D Structure
Also known as: Schembl25798246, 2771355-74-7
Molecular Formula
C12H10F3N3O2S
Molecular Weight
317.29  g/mol
InChI Key
OJQUPPYIFXZURP-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
2.1.2 InChI
InChI=1S/C12H10F3N3O2S/c1-2-21-12-17-10(19)16-11(20)18(12)5-6-3-8(14)9(15)4-7(6)13/h3-4H,2,5H2,1H3,(H,16,19,20)
2.1.3 InChI Key
OJQUPPYIFXZURP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCSC1=NC(=O)NC(=O)N1CC2=CC(=C(C=C2F)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl25798246

2. 2771355-74-7

2.3 Create Date
2022-08-23
3 Chemical and Physical Properties
Molecular Weight 317.29 g/mol
Molecular Formula C12H10F3N3O2S
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area87.1
Heavy Atom Count21
Formal Charge0
Complexity463
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1