4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one

C16H11ClFN3OS — CID 2818540

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H11ClFN3OS/c17-12-7-4-8-13(18)11(12)9-23-16-20-14(19-15(22)21-16)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20,21,22)
InChIKeyVTEUDRNNYIBAFJ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.92
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one (PubChem CID 2818540) has the molecular formula C16H11ClFN3OS and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
PubChem CID2818540
Molecular FormulaC16H11ClFN3OS
Molecular Weight347.80 g/mol
Exact Mass347.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H11ClFN3OS/c17-12-7-4-8-13(18)11(12)9-23-16-20-14(19-15(22)21-16)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20,21,22)
InChIKeyVTEUDRNNYIBAFJ-UHFFFAOYSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one (CID 2818540) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one is O=c1nc(SCc2c(F)cccc2Cl)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The InChIKey is VTEUDRNNYIBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS/c17-12-7-4-8-13(18)11(12)9-23-16-20-14(19-15(22)21-16)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20,21,22).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one has a molecular weight of 347.80 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).