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

C16H12ClN3OS — CID 2818535

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H12ClN3OS/c17-13-8-6-11(7-9-13)10-22-16-19-14(18-15(21)20-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20,21)
InChIKeyZCZYOBKFMGLCEE-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.78
Rot. Bonds4

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

4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one (PubChem CID 2818535) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
PubChem CID2818535
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C16H12ClN3OS/c17-13-8-6-11(7-9-13)10-22-16-19-14(18-15(21)20-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20,21)
InChIKeyZCZYOBKFMGLCEE-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-chlorophenyl)-6-phenyl-1H-1,3,5-triazin-2-one
CID 156780107
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
3-benzyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2806772
6-(4-chlorophenyl)-4-ethylsulfanyl-1H-1,3,5-triazin-2-one
CID 2818536

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one (CID 2818535) is 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one is O=c1nc(SCc2ccc(Cl)cc2)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
The InChIKey is ZCZYOBKFMGLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-13-8-6-11(7-9-13)10-22-16-19-14(18-15(21)20-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19,20,21).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one?
4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one has a molecular weight of 329.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-6-phenyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 2818535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).