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

C23H17N3O2S — CID 135629949

IUPAC3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=C(c1ccccc1)c1ccc(CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H17N3O2S/c27-21(18-9-5-2-6-10-18)19-13-11-16(12-14-19)15-29-23-24-22(28)20(25-26-23)17-7-3-1-4-8-17/h1-14H,15H2,(H,24,26,28)
InChIKeyUKZPGSKWIUHPDZ-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.36
Rot. Bonds6

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

3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135629949) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135629949
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=C(c1ccccc1)c1ccc(CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H17N3O2S/c27-21(18-9-5-2-6-10-18)19-13-11-16(12-14-19)15-29-23-24-22(28)20(25-26-23)17-7-3-1-4-8-17/h1-14H,15H2,(H,24,26,28)
InChIKeyUKZPGSKWIUHPDZ-UHFFFAOYSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135629949) is 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is O=C(c1ccccc1)c1ccc(CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is UKZPGSKWIUHPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c27-21(18-9-5-2-6-10-18)19-13-11-16(12-14-19)15-29-23-24-22(28)20(25-26-23)17-7-3-1-4-8-17/h1-14H,15H2,(H,24,26,28).
What are the key properties of 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 399.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135629949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).