6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one

C20H25N3O2S — CID 73263550

IUPAC6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one
SMILESCCc1ccc(OCCSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C20H25N3O2S/c1-2-15-8-10-17(11-9-15)25-12-13-26-20-21-19(24)18(22-23-20)14-16-6-4-3-5-7-16/h3-11,18,20,22-23H,2,12-14H2,1H3,(H,21,24)
InChIKeyTYOHSDPDUWBCPE-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.48
Rot. Bonds8

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

6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one (PubChem CID 73263550) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one
PubChem CID73263550
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one
SMILESCCc1ccc(OCCSC2NNC(Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C20H25N3O2S/c1-2-15-8-10-17(11-9-15)25-12-13-26-20-21-19(24)18(22-23-20)14-16-6-4-3-5-7-16/h3-11,18,20,22-23H,2,12-14H2,1H3,(H,21,24)
InChIKeyTYOHSDPDUWBCPE-UHFFFAOYSA-N
XLogP2.48
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.48
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-phenoxyethylsulfanyl)-1,2,4-triazinan-5-one
CID 73263536
(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-methoxyphenyl)acetamide
CID 78458113
3-[(4-benzoylphenyl)methylsulfanyl]-6-benzyl-1,2,4-triazinan-5-one
CID 73263549
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazinan-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 73452185
ethyl 4-[[2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
CID 73329168
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 73452200
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one
CID 78496511
3-benzyl-6-[(5-phenylmethoxy-2-pyridinyl)methyl]piperazine-2,5-dione
CID 58981828

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one?
The IUPAC name of 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one (CID 73263550) is 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one.
What is the SMILES notation for 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one?
The canonical SMILES for 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one is CCc1ccc(OCCSC2NNC(Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one?
The InChIKey is TYOHSDPDUWBCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-2-15-8-10-17(11-9-15)25-12-13-26-20-21-19(24)18(22-23-20)14-16-6-4-3-5-7-16/h3-11,18,20,22-23H,2,12-14H2,1H3,(H,21,24).
What are the key properties of 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one?
6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one has a molecular weight of 371.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[2-(4-ethylphenoxy)ethylsulfanyl]-1,2,4-triazinan-5-one is sourced from PubChem (CID 73263550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).