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

C17H14ClN3OS2 — CID 54578709

IUPAC4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
InChIKeyZGTXTQCWNZHCTO-UHFFFAOYSA-N
MW375.91 g/mol
LogP4.40
Rot. Bonds6

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

4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (PubChem CID 54578709) has the molecular formula C17H14ClN3OS2 and a molecular weight of 375.91 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
PubChem CID54578709
Molecular FormulaC17H14ClN3OS2
Molecular Weight375.91 g/mol
Exact Mass375.03
IUPAC Name4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(SCc2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22)
InChIKeyZGTXTQCWNZHCTO-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one (CID 54578709) is 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is O=c1nc(SCc2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
The InChIKey is ZGTXTQCWNZHCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS2/c18-14-8-6-13(7-9-14)11-24-17-20-15(22)19-16(21-17)23-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21,22).
What are the key properties of 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one?
4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one has a molecular weight of 375.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 54578709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).