6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one

C18H21N3O2S — CID 73263536

IUPAC6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
SMILESO=C1NC(SCCOc2ccccc2)NNC1Cc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-17-16(13-14-7-3-1-4-8-14)20-21-18(19-17)24-12-11-23-15-9-5-2-6-10-15/h1-10,16,18,20-21H,11-13H2,(H,19,22)
InChIKeyIKDGJAGCTUIVIT-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.92
Rot. Bonds7

About 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one

6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one (PubChem CID 73263536) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
PubChem CID73263536
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
SMILESO=C1NC(SCCOc2ccccc2)NNC1Cc1ccccc1
InChIInChI=1S/C18H21N3O2S/c22-17-16(13-14-7-3-1-4-8-14)20-21-18(19-17)24-12-11-23-15-9-5-2-6-10-15/h1-10,16,18,20-21H,11-13H2,(H,19,22)
InChIKeyIKDGJAGCTUIVIT-UHFFFAOYSA-N
XLogP1.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one
CID 73263550
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
3-benzyl-6-[(5-phenylmethoxy-2-pyridinyl)methyl]piperazine-2,5-dione
CID 58981828
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2R,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 6950802

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one?
The IUPAC name of 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one (CID 73263536) is 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one.
What is the SMILES notation for 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one?
The canonical SMILES for 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one is O=C1NC(SCCOc2ccccc2)NNC1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one?
The InChIKey is IKDGJAGCTUIVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17-16(13-14-7-3-1-4-8-14)20-21-18(19-17)24-12-11-23-15-9-5-2-6-10-15/h1-10,16,18,20-21H,11-13H2,(H,19,22).
What are the key properties of 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one?
6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one has a molecular weight of 343.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one is sourced from PubChem (CID 73263536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).