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

C16H11Cl2N3OS — CID 2818527

IUPAC6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H11Cl2N3OS/c17-12-7-5-10(6-8-12)14-19-15(22)21-16(20-14)23-9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,21,22)
InChIKeyPWIBHDUPYJAEGJ-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.43
Rot. Bonds4

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

6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 2818527) has the molecular formula C16H11Cl2N3OS and a molecular weight of 364.26 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID2818527
Molecular FormulaC16H11Cl2N3OS
Molecular Weight364.26 g/mol
Exact Mass363.00
IUPAC Name6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H11Cl2N3OS/c17-12-7-5-10(6-8-12)14-19-15(22)21-16(20-14)23-9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,21,22)
InChIKeyPWIBHDUPYJAEGJ-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Chlorobenzyl)thio]-6-phenyl-1,3,5-triazin-2-ol
CID 2818535
4-[(2-Chloro-6-fluorobenzyl)thio]-6-phenyl-1,3,5-triazin-2-ol
CID 2818540
4-[(2-Chloro-6-fluorobenzyl)thio]-6-(4-chlorophenyl)-1,3,5-triazin-2-ol
CID 2818534
AC1L1U23
CID 135472997
6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 2818533
6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 2818528
4-(Benzylsulfanyl)-6-(4-methylphenyl)-1,3,5-triazin-2(1H)-one
CID 12366080
4-(Benzylsulfanyl)-6-(4-chlorophenyl)-1,3,5-triazin-2(1H)-one
CID 12366081
2-benzylsulfanyl-6-(4-chlorophenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 4494124
6-(4-chlorophenyl)-4-ethylsulfanyl-1H-1,3,5-triazin-2-one
CID 2818536
6-(2-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486391
6-(3,4-dichlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486603

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 2818527) is 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2ccccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is PWIBHDUPYJAEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3OS/c17-12-7-5-10(6-8-12)14-19-15(22)21-16(20-14)23-9-11-3-1-2-4-13(11)18/h1-8H,9H2,(H,19,20,21,22).
What are the key properties of 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 364.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-[(2-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).