3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione

C11H11N3O2S — CID 137175089

IUPAC3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c15-9-10(16)13-14-11(12-9)17-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)(H,12,14,15)
InChIKeyXWUICAWMJWOEJL-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.79
Rot. Bonds4

About 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione

3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175089) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175089
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c15-9-10(16)13-14-11(12-9)17-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)(H,12,14,15)
InChIKeyXWUICAWMJWOEJL-UHFFFAOYSA-N
XLogP0.79
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175066
3-Benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175100
3-[(4-Phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175101
3-[(4-Tert-butylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175103
3-[(4-Iodophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175105
3-[(3-Phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175123
3-(Benzylthio)-6,6-dimethyl-1,6-dihydro-1,2,4-triazin-5(2H)-one
CID 135429881
4-amino-6-benzylsulfanyl-1-methyl-3-methylsulfanyl-6H-1,2,4-triazin-5-one
CID 68118691
3-benzylsulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 68442100
3-Amino-7-benzylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 134120567
3-Phenacylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 135592221

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175089) is 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione is O=c1[nH]nc(SCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is XWUICAWMJWOEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-9-10(16)13-14-11(12-9)17-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,16)(H,12,14,15).
What are the key properties of 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 249.30 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).