3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one

C24H23N3O2S — CID 73263549

IUPAC3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
SMILESO=C(c1ccccc1)c1ccc(CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C24H23N3O2S/c28-22(19-9-5-2-6-10-19)20-13-11-18(12-14-20)16-30-24-25-23(29)21(26-27-24)15-17-7-3-1-4-8-17/h1-14,21,24,26-27H,15-16H2,(H,25,29)
InChIKeySOLSOIYOFRRLNK-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.27
Rot. Bonds7

About 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one

3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one (PubChem CID 73263549) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
PubChem CID73263549
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
SMILESO=C(c1ccccc1)c1ccc(CSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C24H23N3O2S/c28-22(19-9-5-2-6-10-19)20-13-11-18(12-14-20)16-30-24-25-23(29)21(26-27-24)15-17-7-3-1-4-8-17/h1-14,21,24,26-27H,15-16H2,(H,25,29)
InChIKeySOLSOIYOFRRLNK-UHFFFAOYSA-N
XLogP3.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
CID 73263536
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one
CID 73263550
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
N-(4-acetylphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]acetamide
CID 78458098
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
2-(4-benzyl-3-oxo-5-sulfanylidenepyrrolidin-2-yl)acetic acid
CID 137465391
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one?
The IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one (CID 73263549) is 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one.
What is the SMILES notation for 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one?
The canonical SMILES for 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one is O=C(c1ccccc1)c1ccc(CSC2NNC(Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one?
The InChIKey is SOLSOIYOFRRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-22(19-9-5-2-6-10-19)20-13-11-18(12-14-20)16-30-24-25-23(29)21(26-27-24)15-17-7-3-1-4-8-17/h1-14,21,24,26-27H,15-16H2,(H,25,29).
What are the key properties of 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one?
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one has a molecular weight of 417.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one is sourced from PubChem (CID 73263549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).