6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one

C10H8ClN3OS — CID 2818533

IUPAC6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
SMILESCSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1
InChIInChI=1S/C10H8ClN3OS/c1-16-10-13-8(12-9(15)14-10)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,12,13,14,15)
InChIKeyIXIYSQXWGAGAGK-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.21
Rot. Bonds2

About 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one

6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one (PubChem CID 2818533) has the molecular formula C10H8ClN3OS and a molecular weight of 253.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
PubChem CID2818533
Molecular FormulaC10H8ClN3OS
Molecular Weight253.71 g/mol
Exact Mass253.01
IUPAC Name6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
SMILESCSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1
InChIInChI=1S/C10H8ClN3OS/c1-16-10-13-8(12-9(15)14-10)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,12,13,14,15)
InChIKeyIXIYSQXWGAGAGK-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one (CID 2818533) is 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one is CSc1nc(-c2ccc(Cl)cc2)[nH]c(=O)n1.
What is the InChIKey of 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one?
The InChIKey is IXIYSQXWGAGAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS/c1-16-10-13-8(12-9(15)14-10)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,12,13,14,15).
What are the key properties of 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one?
6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one has a molecular weight of 253.71 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).