6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione

C10H7ClFN3O2S — CID 707851

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C10H7ClFN3O2S/c11-6-2-1-3-7(12)5(6)4-18-9-8(16)13-10(17)15-14-9/h1-3H,4H2,(H2,13,15,16,17)
InChIKeyJWYFIKGDEDTHEJ-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.54
Rot. Bonds3

About 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 707851) has the molecular formula C10H7ClFN3O2S and a molecular weight of 287.70 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID707851
Molecular FormulaC10H7ClFN3O2S
Molecular Weight287.70 g/mol
Exact Mass286.99
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C10H7ClFN3O2S/c11-6-2-1-3-7(12)5(6)4-18-9-8(16)13-10(17)15-14-9/h1-3H,4H2,(H2,13,15,16,17)
InChIKeyJWYFIKGDEDTHEJ-UHFFFAOYSA-N
XLogP1.54
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 707851) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCc2c(F)cccc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JWYFIKGDEDTHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2S/c11-6-2-1-3-7(12)5(6)4-18-9-8(16)13-10(17)15-14-9/h1-3H,4H2,(H2,13,15,16,17).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 287.70 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 707851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).