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

C16H10Cl3N3OS — CID 2818528

IUPAC6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(Cl)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H10Cl3N3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyMZUUQAFIAVCPKL-UHFFFAOYSA-N
MW398.70 g/mol
LogP5.08
Rot. Bonds4

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

6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 2818528) has the molecular formula C16H10Cl3N3OS and a molecular weight of 398.70 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID2818528
Molecular FormulaC16H10Cl3N3OS
Molecular Weight398.70 g/mol
Exact Mass396.96
IUPAC Name6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2c(Cl)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C16H10Cl3N3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23)
InChIKeyMZUUQAFIAVCPKL-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
4-[(2-Chlorobenzyl)thio]-6-(4-chlorophenyl)-1,3,5-triazin-2-ol
CID 2818527
6-(4-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 2818533
4-(Benzylsulfanyl)-6-(4-chlorophenyl)-1,3,5-triazin-2(1H)-one
CID 12366081
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-(3,5-dichlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486505
6-(3-chlorophenyl)-4-methylsulfanyl-1H-1,3,5-triazin-2-one
CID 20486610
6-(4-chlorophenyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 135552034

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 2818528) is 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2c(Cl)cccc2Cl)nc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is MZUUQAFIAVCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3OS/c17-10-6-4-9(5-7-10)14-20-15(23)22-16(21-14)24-8-11-12(18)2-1-3-13(11)19/h1-7H,8H2,(H,20,21,22,23).
What are the key properties of 6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
6-(4-chlorophenyl)-4-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 398.70 g/mol, XLogP of 5.08, 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-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).