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 Formula	C₁₂H₁₀F₃N₃O₂S
Molecular Weight	317.29 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	87.1
Heavy Atom Count	21
Formal Charge	0
Complexity	463
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione